[2-(1-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

C32H27F3N4O2 — CID 46190121

IUPAC[2-(1-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESCC(c1ccccc1)c1nc2cc(C(=O)N3CCC(c4cccnc4)C3)ccc2n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H27F3N4O2/c1-21(22-6-3-2-4-7-22)30-37-28-18-23(31(40)38-17-15-25(20-38)24-8-5-16-36-19-24)9-14-29(28)39(30)26-10-12-27(13-11-26)41-32(33,34)35/h2-14,16,18-19,21,25H,15,17,20H2,1H3
InChIKeyZFLVJPYXRUUGQF-UHFFFAOYSA-N
MW556.59 g/mol
LogP7.10
Rot. Bonds6

About [2-(1-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

[2-(1-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (PubChem CID 46190121) has the molecular formula C32H27F3N4O2 and a molecular weight of 556.59 g/mol. Its IUPAC name is [2-(1-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(1-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
PubChem CID46190121
Molecular FormulaC32H27F3N4O2
Molecular Weight556.59 g/mol
Exact Mass556.21
IUPAC Name[2-(1-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESCC(c1ccccc1)c1nc2cc(C(=O)N3CCC(c4cccnc4)C3)ccc2n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H27F3N4O2/c1-21(22-6-3-2-4-7-22)30-37-28-18-23(31(40)38-17-15-25(20-38)24-8-5-16-36-19-24)9-14-29(28)39(30)26-10-12-27(13-11-26)41-32(33,34)35/h2-14,16,18-19,21,25H,15,17,20H2,1H3
InChIKeyZFLVJPYXRUUGQF-UHFFFAOYSA-N
XLogP7.10
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-Methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone
CID 3474778
Embibatinib
CID 146458745
2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
CID 134611223
Mchb-1
CID 44561533
N,N-diisopentyl-2-(4-methoxybenzoyl)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432966
1-(4-methoxyphenyl)-6-(4-(1-((2-methyl-1H-imidazol-1-yl)methyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
CID 44593414
N-cycloheptyl-1-(4-methoxyphenyl)-1H-benzimidazole-5-carboxamide
CID 4287729
2-(4-ethoxybenzyl)-1-(cyclopentylmethyl)-N,N-diethyl-1H-benzo[d]imidazole-5-carboxamide
CID 24863434
2-(4-ethoxybenzyl)-N,N-diethyl-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 44561005
(R)-2-(4-ethoxybenzyl)-N,N-diethyl-1-((1-methylpiperidin-2-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 9825614
1-(4-Methoxyphenyl)-6-{4-[1-(1-methyl-1H-imidazol-2-yl)-cyclopropyl]phenyl}3-trifluoromethyl-1,4,5,6-tetrahydro-pyrazolo[3,4-c]pyridin-7-one
CID 9983704
1-(Cyclopropylmethyl)-2-[(6-ethoxy-3-pyridinyl)methyl]-N,N-diethyl-1H-benzimidazole-5-carboxamide
CID 10294778

Frequently Asked Questions

What is the IUPAC name of [2-(1-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [2-(1-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (CID 46190121) is [2-(1-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-(1-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [2-(1-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is CC(c1ccccc1)c1nc2cc(C(=O)N3CCC(c4cccnc4)C3)ccc2n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-(1-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is ZFLVJPYXRUUGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N4O2/c1-21(22-6-3-2-4-7-22)30-37-28-18-23(31(40)38-17-15-25(20-38)24-8-5-16-36-19-24)9-14-29(28)39(30)26-10-12-27(13-11-26)41-32(33,34)35/h2-14,16,18-19,21,25H,15,17,20H2,1H3.
What are the key properties of [2-(1-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
[2-(1-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 556.59 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-phenylethyl)-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 46190121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).