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

C35H34FN3O3 — CID 158247273

IUPAC[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(3-methylphenyl)methoxy]phenyl]methanone
SMILESCc1cccc(COc2ccc(C(=O)N3CCC(c4nc5ccccc5n4Cc4cccc(F)c4)CC3)cc2CO)c1
InChIInChI=1S/C35H34FN3O3/c1-24-6-4-8-26(18-24)23-42-33-13-12-28(20-29(33)22-40)35(41)38-16-14-27(15-17-38)34-37-31-10-2-3-11-32(31)39(34)21-25-7-5-9-30(36)19-25/h2-13,18-20,27,40H,14-17,21-23H2,1H3
InChIKeyDXJDMXBIIOILFJ-UHFFFAOYSA-N
MW563.67 g/mol
LogP6.62
Rot. Bonds8

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

[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(3-methylphenyl)methoxy]phenyl]methanone (PubChem CID 158247273) has the molecular formula C35H34FN3O3 and a molecular weight of 563.67 g/mol. Its IUPAC name is [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(3-methylphenyl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(3-methylphenyl)methoxy]phenyl]methanone
PubChem CID158247273
Molecular FormulaC35H34FN3O3
Molecular Weight563.67 g/mol
Exact Mass563.26
IUPAC Name[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(3-methylphenyl)methoxy]phenyl]methanone
SMILESCc1cccc(COc2ccc(C(=O)N3CCC(c4nc5ccccc5n4Cc4cccc(F)c4)CC3)cc2CO)c1
InChIInChI=1S/C35H34FN3O3/c1-24-6-4-8-26(18-24)23-42-33-13-12-28(20-29(33)22-40)35(41)38-16-14-27(15-17-38)34-37-31-10-2-3-11-32(31)39(34)21-25-7-5-9-30(36)19-25/h2-13,18-20,27,40H,14-17,21-23H2,1H3
InChIKeyDXJDMXBIIOILFJ-UHFFFAOYSA-N
XLogP6.62
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Mchb-1
CID 44561533
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
2-[4-[Bis(4-fluorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10209030
1-Cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10229600
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)-N,N-diethyl-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 44561005
1-Cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 11845435

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(3-methylphenyl)methoxy]phenyl]methanone?
The IUPAC name of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(3-methylphenyl)methoxy]phenyl]methanone (CID 158247273) is [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(3-methylphenyl)methoxy]phenyl]methanone.
What is the SMILES notation for [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(3-methylphenyl)methoxy]phenyl]methanone?
The canonical SMILES for [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(3-methylphenyl)methoxy]phenyl]methanone is Cc1cccc(COc2ccc(C(=O)N3CCC(c4nc5ccccc5n4Cc4cccc(F)c4)CC3)cc2CO)c1.
What is the InChIKey of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(3-methylphenyl)methoxy]phenyl]methanone?
The InChIKey is DXJDMXBIIOILFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O3/c1-24-6-4-8-26(18-24)23-42-33-13-12-28(20-29(33)22-40)35(41)38-16-14-27(15-17-38)34-37-31-10-2-3-11-32(31)39(34)21-25-7-5-9-30(36)19-25/h2-13,18-20,27,40H,14-17,21-23H2,1H3.
What are the key properties of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(3-methylphenyl)methoxy]phenyl]methanone?
[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(3-methylphenyl)methoxy]phenyl]methanone has a molecular weight of 563.67 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(3-methylphenyl)methoxy]phenyl]methanone is sourced from PubChem (CID 158247273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).