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

C31H34FN3O3 — CID 155605917

IUPAC[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methylpropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILESCC(C)Cn1c(C2CCN(C(=O)c3ccc(OCc4cccc(F)c4)c(CO)c3)CC2)nc2ccccc21
InChIInChI=1S/C31H34FN3O3/c1-21(2)18-35-28-9-4-3-8-27(28)33-30(35)23-12-14-34(15-13-23)31(37)24-10-11-29(25(17-24)19-36)38-20-22-6-5-7-26(32)16-22/h3-11,16-17,21,23,36H,12-15,18-20H2,1-2H3
InChIKeyQELUSUZWNQUVJV-UHFFFAOYSA-N
MW515.63 g/mol
LogP5.92
Rot. Bonds8

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

[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methylpropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 155605917) has the molecular formula C31H34FN3O3 and a molecular weight of 515.63 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methylpropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methylpropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
PubChem CID155605917
Molecular FormulaC31H34FN3O3
Molecular Weight515.63 g/mol
Exact Mass515.26
IUPAC Name[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methylpropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILESCC(C)Cn1c(C2CCN(C(=O)c3ccc(OCc4cccc(F)c4)c(CO)c3)CC2)nc2ccccc21
InChIInChI=1S/C31H34FN3O3/c1-21(2)18-35-28-9-4-3-8-27(28)33-30(35)23-12-14-34(15-13-23)31(37)24-10-11-29(25(17-24)19-36)38-20-22-6-5-7-26(32)16-22/h3-11,16-17,21,23,36H,12-15,18-20H2,1-2H3
InChIKeyQELUSUZWNQUVJV-UHFFFAOYSA-N
XLogP5.92
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Mchb-1
CID 44561533
Phenprocoumon, Benzimid-CH2NHCO deriv.
CID 54689035
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
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-[4-(6-Fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 44522179
6-ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
CID 1286957
(R)-2-(4-ethoxybenzyl)-N,N-diethyl-1-((1-methylpiperidin-2-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 9825614
11-[2-(6-Fluoro-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10001037
11-[2-(5-Fluoro-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10431100
2-[4-[[2-(4-Acetylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11308288
N,N-diisopentyl-2-(4-methoxyphenyl)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 11398483

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methylpropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methylpropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 155605917) is [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methylpropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methylpropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methylpropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is CC(C)Cn1c(C2CCN(C(=O)c3ccc(OCc4cccc(F)c4)c(CO)c3)CC2)nc2ccccc21.
What is the InChIKey of [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methylpropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is QELUSUZWNQUVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O3/c1-21(2)18-35-28-9-4-3-8-27(28)33-30(35)23-12-14-34(15-13-23)31(37)24-10-11-29(25(17-24)19-36)38-20-22-6-5-7-26(32)16-22/h3-11,16-17,21,23,36H,12-15,18-20H2,1-2H3.
What are the key properties of [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methylpropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methylpropyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 515.63 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methylpropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 155605917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).