32E
Summary
Name: | 2-(3-chlorophenoxy)-3-fluoro-4-{(1S)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid |
Formula: | C28 H31 Cl F N3 O5 |
Formal charge: | 0 |
Formula weight: | 544.014 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 2-(3-chlorophenoxy)-3-fluoro-4-{(1S)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid |
OpenEye OEToolkits | 1.7.6 | 2-(3-chloranylphenoxy)-3-fluoranyl-4-[(1S)-3-methyl-1-[(3S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]butyl]benzoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)c2ccc(c(F)c2Oc1cccc(Cl)c1)C(N4CCCC(N3C=C(C(=O)NC3=O)C)C4)CC(C)C |
InChI | InChI | 1.03 | InChI=1S/C28H31ClFN3O5/c1-16(2)12-23(32-11-5-7-19(15-32)33-14-17(3)26(34)31-28(33)37)21-9-10-22(27(35)36)25(24(21)30)38-20-8-4-6-18(29)13-20/h4,6,8-10,13-14,16,19,23H,5,7,11-12,15H2,1-3H3,(H,35,36)(H,31,34,37)/t19-,23-/m0/s1 |
InChIKey | InChI | 1.03 | IYCZAWHAUDFBFO-CVDCTZTESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3F |
SMILES | CACTVS | 3.385 | CC(C)C[CH](N1CCC[CH](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)[C@H]2CCCN(C2)[C@@H](CC(C)C)c3ccc(c(c3F)Oc4cccc(c4)Cl)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)C2CCCN(C2)C(CC(C)C)c3ccc(c(c3F)Oc4cccc(c4)Cl)C(=O)O |