[3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone

C34H31F2N3O2 — CID 157450464

IUPAC[3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone
SMILESCc1cccc(COc2ccc(C(=O)N3CCC(c4nc5ccccc5n4Cc4cccc(F)c4)CC3)cc2F)c1
InChIInChI=1S/C34H31F2N3O2/c1-23-6-4-8-25(18-23)22-41-32-13-12-27(20-29(32)36)34(40)38-16-14-26(15-17-38)33-37-30-10-2-3-11-31(30)39(33)21-24-7-5-9-28(35)19-24/h2-13,18-20,26H,14-17,21-22H2,1H3
InChIKeyBUKICSWKOBVNOA-UHFFFAOYSA-N
MW551.64 g/mol
LogP7.27
Rot. Bonds7

About [3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone

[3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 157450464) has the molecular formula C34H31F2N3O2 and a molecular weight of 551.64 g/mol. Its IUPAC name is [3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone
PubChem CID157450464
Molecular FormulaC34H31F2N3O2
Molecular Weight551.64 g/mol
Exact Mass551.24
IUPAC Name[3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone
SMILESCc1cccc(COc2ccc(C(=O)N3CCC(c4nc5ccccc5n4Cc4cccc(F)c4)CC3)cc2F)c1
InChIInChI=1S/C34H31F2N3O2/c1-23-6-4-8-25(18-23)22-41-32-13-12-27(20-29(32)36)34(40)38-16-14-26(15-17-38)33-37-30-10-2-3-11-31(30)39(33)21-24-7-5-9-28(35)19-24/h2-13,18-20,26H,14-17,21-22H2,1H3
InChIKeyBUKICSWKOBVNOA-UHFFFAOYSA-N
XLogP7.27
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

Benzoimidazol-1-YL-(4-methoxy-phenyl)-methanone
CID 710646
Mchb-1
CID 44561533
2-{4-[(1-Benzylpiperidin-4-YL)methoxy]phenyl}-1H-benzimidazole-6-carboxamide
CID 11524997
N,N-diisopentyl-2-(4-methoxybenzoyl)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432966
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
2-[4-[Bis(4-fluorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10209030
2-[4-[Bis(3-fluorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10230544
1-Cyclohexyl-2-[2-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 11845266
2-[4-(Biphenyl-3-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 15956782
2-(4-Benzhydryloxy-2-fluoro-phenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 15956783
2-{4-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 15956784
2-(4-ethoxybenzyl)-1-(cyclopentylmethyl)-N,N-diethyl-1H-benzo[d]imidazole-5-carboxamide
CID 24863434

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone (CID 157450464) is [3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone is Cc1cccc(COc2ccc(C(=O)N3CCC(c4nc5ccccc5n4Cc4cccc(F)c4)CC3)cc2F)c1.
What is the InChIKey of [3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is BUKICSWKOBVNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N3O2/c1-23-6-4-8-25(18-23)22-41-32-13-12-27(20-29(32)36)34(40)38-16-14-26(15-17-38)33-37-30-10-2-3-11-31(30)39(33)21-24-7-5-9-28(35)19-24/h2-13,18-20,26H,14-17,21-22H2,1H3.
What are the key properties of [3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone?
[3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 551.64 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 157450464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).