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Summary

Name:	4-{4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl}-N-(2-chlorobenzyl)-N-cyclopropyl-1,2,5,6-tetrahydropyridine-3-carboxamide
Formula:	C31 H31 Br Cl F N2 O2
Formal charge:	0
Formula weight:	597.945 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	4-{4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl}-N-(2-chlorobenzyl)-N-cyclopropyl-1,2,5,6-tetrahydropyridine-3-carboxamide
OpenEye OEToolkits	1.6.1	4-[4-[3-(2-bromo-5-fluoro-phenoxy)propyl]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	Clc1ccccc1CN(C(=O)C4=C(c2ccc(cc2)CCCOc3cc(F)ccc3Br)CCNC4)C5CC5
SMILES_CANONICAL	CACTVS	3.352	Fc1ccc(Br)c(OCCCc2ccc(cc2)C3=C(CNCC3)C(=O)N(Cc4ccccc4Cl)C5CC5)c1
SMILES	CACTVS	3.352	Fc1ccc(Br)c(OCCCc2ccc(cc2)C3=C(CNCC3)C(=O)N(Cc4ccccc4Cl)C5CC5)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc(c(c1)CN(C2CC2)C(=O)C3=C(CCNC3)c4ccc(cc4)CCCOc5cc(ccc5Br)F)Cl
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(c(c1)CN(C2CC2)C(=O)C3=C(CCNC3)c4ccc(cc4)CCCOc5cc(ccc5Br)F)Cl
InChI	InChI	1.03	InChI=1S/C31H31BrClFN2O2/c32-28-14-11-24(34)18-30(28)38-17-3-4-21-7-9-22(10-8-21)26-15-16-35-19-27(26)31(37)36(25-12-13-25)20-23-5-1-2-6-29(23)33/h1-2,5-11,14,18,25,35H,3-4,12-13,15-17,19-20H2
InChIKey	InChI	1.03	GNQKDXQPKKYVIX-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

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