2-methyl-1H-benzimidazole;[4-phenyl-4-[2-[[(2R)-2-propylcyclopentylidene]amino]ethyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C37H43F3N4O — CID 142910075

IUPAC2-methyl-1H-benzimidazole;[4-phenyl-4-[2-[[(2R)-2-propylcyclopentylidene]amino]ethyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCC[C@@H]1CCC/C1=N\CCC1(c2ccccc2)CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.Cc1nc2ccccc2[nH]1
InChIInChI=1S/C29H35F3N2O.C8H8N2/c1-2-7-22-8-6-11-26(22)33-19-16-28(24-9-4-3-5-10-24)17-20-34(21-18-28)27(35)23-12-14-25(15-13-23)29(30,31)32;1-6-9-7-4-2-3-5-8(7)10-6/h3-5,9-10,12-15,22H,2,6-8,11,16-21H2,1H3;2-5H,1H3,(H,9,10)/b33-26+;/t22-;/m1./s1
InChIKeyBIWUWKRYNMCABD-AHQLJANYSA-N
MW616.77 g/mol
LogP9.18
Rot. Bonds7

About 2-methyl-1H-benzimidazole;[4-phenyl-4-[2-[[(2R)-2-propylcyclopentylidene]amino]ethyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

2-methyl-1H-benzimidazole;[4-phenyl-4-[2-[[(2R)-2-propylcyclopentylidene]amino]ethyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 142910075) has the molecular formula C37H43F3N4O and a molecular weight of 616.77 g/mol. Its IUPAC name is 2-methyl-1H-benzimidazole;[4-phenyl-4-[2-[[(2R)-2-propylcyclopentylidene]amino]ethyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name2-methyl-1H-benzimidazole;[4-phenyl-4-[2-[[(2R)-2-propylcyclopentylidene]amino]ethyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID142910075
Molecular FormulaC37H43F3N4O
Molecular Weight616.77 g/mol
Exact Mass616.34
IUPAC Name2-methyl-1H-benzimidazole;[4-phenyl-4-[2-[[(2R)-2-propylcyclopentylidene]amino]ethyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCC[C@@H]1CCC/C1=N\CCC1(c2ccccc2)CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.Cc1nc2ccccc2[nH]1
InChIInChI=1S/C29H35F3N2O.C8H8N2/c1-2-7-22-8-6-11-26(22)33-19-16-28(24-9-4-3-5-10-24)17-20-34(21-18-28)27(35)23-12-14-25(15-13-23)29(30,31)32;1-6-9-7-4-2-3-5-8(7)10-6/h3-5,9-10,12-15,22H,2,6-8,11,16-21H2,1H3;2-5H,1H3,(H,9,10)/b33-26+;/t22-;/m1./s1
InChIKeyBIWUWKRYNMCABD-AHQLJANYSA-N
XLogP9.18
TPSA61.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(2-azatricyclo[5.2.0.01,3]nonan-2-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-2,4-dimethylbenzenesulfinamide;2-methyl-1H-benzimidazole;molecular hydrogen;hydrate
CID 142910284
[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108741320
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone
CID 90505686
[4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808603
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methanone
CID 135290220
[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 58727936
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110810124
N-[2-oxo-2-(propylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]benzamide
CID 46016012
[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110098110
(2-methyl-3H-benzimidazol-5-yl)-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone
CID 95709274
(4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84582397
[4-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 56951672

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1H-benzimidazole;[4-phenyl-4-[2-[[(2R)-2-propylcyclopentylidene]amino]ethyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of 2-methyl-1H-benzimidazole;[4-phenyl-4-[2-[[(2R)-2-propylcyclopentylidene]amino]ethyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 142910075) is 2-methyl-1H-benzimidazole;[4-phenyl-4-[2-[[(2R)-2-propylcyclopentylidene]amino]ethyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for 2-methyl-1H-benzimidazole;[4-phenyl-4-[2-[[(2R)-2-propylcyclopentylidene]amino]ethyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for 2-methyl-1H-benzimidazole;[4-phenyl-4-[2-[[(2R)-2-propylcyclopentylidene]amino]ethyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is CCC[C@@H]1CCC/C1=N\CCC1(c2ccccc2)CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.Cc1nc2ccccc2[nH]1.
What is the InChIKey of 2-methyl-1H-benzimidazole;[4-phenyl-4-[2-[[(2R)-2-propylcyclopentylidene]amino]ethyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is BIWUWKRYNMCABD-AHQLJANYSA-N. The full InChI is InChI=1S/C29H35F3N2O.C8H8N2/c1-2-7-22-8-6-11-26(22)33-19-16-28(24-9-4-3-5-10-24)17-20-34(21-18-28)27(35)23-12-14-25(15-13-23)29(30,31)32;1-6-9-7-4-2-3-5-8(7)10-6/h3-5,9-10,12-15,22H,2,6-8,11,16-21H2,1H3;2-5H,1H3,(H,9,10)/b33-26+;/t22-;/m1./s1.
What are the key properties of 2-methyl-1H-benzimidazole;[4-phenyl-4-[2-[[(2R)-2-propylcyclopentylidene]amino]ethyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
2-methyl-1H-benzimidazole;[4-phenyl-4-[2-[[(2R)-2-propylcyclopentylidene]amino]ethyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 616.77 g/mol, XLogP of 9.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1H-benzimidazole;[4-phenyl-4-[2-[[(2R)-2-propylcyclopentylidene]amino]ethyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 142910075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).