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Summary Geometry Related PDB entries

X7N

Summary

Name:	2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
Formula:	C26 H28 F3 N3 O2
Formal charge:	0
Formula weight:	471.515 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
OpenEye OEToolkits	2.0.7	2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-~{N}-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(ccc1)NC(=O)c1cc(c2ccccc2)n(CCCN2CCOCC2)c1C
InChI	InChI	1.06	InChI=1S/C26H28F3N3O2/c1-19-23(25(33)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31/h2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33)
InChIKey	InChI	1.06	NCZYSQOTAYFTNM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1n(CCCN2CCOCC2)c(cc1C(=O)Nc3cccc(c3)C(F)(F)F)c4ccccc4
SMILES	CACTVS	3.385	Cc1n(CCCN2CCOCC2)c(cc1C(=O)Nc3cccc(c3)C(F)(F)F)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cc(n1CCCN2CCOCC2)c3ccccc3)C(=O)Nc4cccc(c4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(n1CCCN2CCOCC2)c3ccccc3)C(=O)Nc4cccc(c4)C(F)(F)F

222036

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