[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone

C26H26ClF3N4O — CID 134490866

IUPAC[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone
SMILESC[C@H](c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(C3=CCN(C(=O)C4CCCN4)CC3)cc21
InChIInChI=1S/C26H26ClF3N4O/c1-16(20-6-5-19(27)14-21(20)26(28,29)30)34-15-32-22-7-4-18(13-24(22)34)17-8-11-33(12-9-17)25(35)23-3-2-10-31-23/h4-8,13-16,23,31H,2-3,9-12H2,1H3/t16-,23?/m1/s1
InChIKeyORRMOQJMECHSIV-ADRQNKRLSA-N
MW502.97 g/mol
LogP5.69
Rot. Bonds4

About [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone

[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone (PubChem CID 134490866) has the molecular formula C26H26ClF3N4O and a molecular weight of 502.97 g/mol. Its IUPAC name is [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone
PubChem CID134490866
Molecular FormulaC26H26ClF3N4O
Molecular Weight502.97 g/mol
Exact Mass502.17
IUPAC Name[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone
SMILESC[C@H](c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(C3=CCN(C(=O)C4CCCN4)CC3)cc21
InChIInChI=1S/C26H26ClF3N4O/c1-16(20-6-5-19(27)14-21(20)26(28,29)30)34-15-32-22-7-4-18(13-24(22)34)17-8-11-33(12-9-17)25(35)23-3-2-10-31-23/h4-8,13-16,23,31H,2-3,9-12H2,1H3/t16-,23?/m1/s1
InChIKeyORRMOQJMECHSIV-ADRQNKRLSA-N
XLogP5.69
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.97
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone with MolForge

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Related Compounds

[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 71581672
[4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone
CID 78121024
[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 71582608
[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 123302205
azetidin-2-yl-[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 149056884
6-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-(2,4-dichlorophenyl)ethyl]benzimidazole
CID 78120801
[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 134490884
[(2R)-2-amino-4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444756
[4-[1-[(4-chloro-2-fluorophenyl)methyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone
CID 71582550
tert-butyl (2R)-2-[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-1-carboxylate
CID 130444826
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-pyrrolidin-2-ylmethanone
CID 60715502
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 61163331

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone?
The IUPAC name of [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone (CID 134490866) is [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone.
What is the SMILES notation for [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone?
The canonical SMILES for [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone is C[C@H](c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(C3=CCN(C(=O)C4CCCN4)CC3)cc21.
What is the InChIKey of [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone?
The InChIKey is ORRMOQJMECHSIV-ADRQNKRLSA-N. The full InChI is InChI=1S/C26H26ClF3N4O/c1-16(20-6-5-19(27)14-21(20)26(28,29)30)34-15-32-22-7-4-18(13-24(22)34)17-8-11-33(12-9-17)25(35)23-3-2-10-31-23/h4-8,13-16,23,31H,2-3,9-12H2,1H3/t16-,23?/m1/s1.
What are the key properties of [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone?
[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone has a molecular weight of 502.97 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 134490866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).