31Z
Summary
Name: | 2-(3-chlorophenoxy)-3-fluoro-4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}benzoic acid |
Formula: | C24 H23 Cl F N3 O5 |
Formal charge: | 0 |
Formula weight: | 487.908 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 2-(3-chlorophenoxy)-3-fluoro-4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}benzoic acid |
OpenEye OEToolkits | 1.7.6 | 2-(3-chloranylphenoxy)-3-fluoranyl-4-[[(3S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]methyl]benzoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)c2ccc(c(F)c2Oc1cccc(Cl)c1)CN4CCCC(N3C=C(C(=O)NC3=O)C)C4 |
InChI | InChI | 1.03 | InChI=1S/C24H23ClFN3O5/c1-14-11-29(24(33)27-22(14)30)17-5-3-9-28(13-17)12-15-7-8-19(23(31)32)21(20(15)26)34-18-6-2-4-16(25)10-18/h2,4,6-8,10-11,17H,3,5,9,12-13H2,1H3,(H,31,32)(H,27,30,33)/t17-/m0/s1 |
InChIKey | InChI | 1.03 | CFELMOUQZGRYTG-KRWDZBQOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC1=CN([C@H]2CCCN(C2)Cc3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3F)C(=O)NC1=O |
SMILES | CACTVS | 3.385 | CC1=CN([CH]2CCCN(C2)Cc3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3F)C(=O)NC1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)[C@H]2CCCN(C2)Cc3ccc(c(c3F)Oc4cccc(c4)Cl)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)C2CCCN(C2)Cc3ccc(c(c3F)Oc4cccc(c4)Cl)C(=O)O |