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

C35H34FN3O3 — CID 158247272

IUPAC[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]phenyl]methanone
SMILESCc1ccc(COc2ccc(C(=O)N3CCC(c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)cc2CO)cc1
InChIInChI=1S/C35H34FN3O3/c1-24-6-8-26(9-7-24)23-42-33-15-12-28(20-29(33)22-40)35(41)38-18-16-27(17-19-38)34-37-31-4-2-3-5-32(31)39(34)21-25-10-13-30(36)14-11-25/h2-15,20,27,40H,16-19,21-23H2,1H3
InChIKeyMBLUMZKNYBQXTO-UHFFFAOYSA-N
MW563.67 g/mol
LogP6.62
Rot. Bonds8

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

[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]phenyl]methanone (PubChem CID 158247272) has the molecular formula C35H34FN3O3 and a molecular weight of 563.67 g/mol. Its IUPAC name is [4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]phenyl]methanone
PubChem CID158247272
Molecular FormulaC35H34FN3O3
Molecular Weight563.67 g/mol
Exact Mass563.26
IUPAC Name[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]phenyl]methanone
SMILESCc1ccc(COc2ccc(C(=O)N3CCC(c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)cc2CO)cc1
InChIInChI=1S/C35H34FN3O3/c1-24-6-8-26(9-7-24)23-42-33-15-12-28(20-29(33)22-40)35(41)38-18-16-27(17-19-38)34-37-31-4-2-3-5-32(31)39(34)21-25-10-13-30(36)14-11-25/h2-15,20,27,40H,16-19,21-23H2,1H3
InChIKeyMBLUMZKNYBQXTO-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

2-{4-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 15956784
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
2-[4-[[5-[Acetyl(isopropyl)amino]-2-morpholino-phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 16729590
1-Cyclohexyl-2-[2-fluoro-4-[[5-(isopropylcarbamoyl)-2-morpholino-phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 16729592
2-[4-(Bis-p-tolylmethoxy)phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10230222
6-ethyl-7-hydroxy-8-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-2-methyl-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-4H-chromen-4-one
CID 1278654
6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
CID 1280384
[4-(5-Fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 1469455
2-[4-[[5-[Acetyl(methyl)amino]-2-morpholino-phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11192704
1-Cyclohexyl-2-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 11262109
1-Cyclohexyl-2-[2-fluoro-4-[[2-methoxy-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 16729582
2-[4-[[2-(4-Carboxy-1-piperidyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 16729583

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]phenyl]methanone?
The IUPAC name of [4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]phenyl]methanone (CID 158247272) is [4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]phenyl]methanone.
What is the SMILES notation for [4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]phenyl]methanone?
The canonical SMILES for [4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]phenyl]methanone is Cc1ccc(COc2ccc(C(=O)N3CCC(c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)cc2CO)cc1.
What is the InChIKey of [4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]phenyl]methanone?
The InChIKey is MBLUMZKNYBQXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O3/c1-24-6-8-26(9-7-24)23-42-33-15-12-28(20-29(33)22-40)35(41)38-18-16-27(17-19-38)34-37-31-4-2-3-5-32(31)39(34)21-25-10-13-30(36)14-11-25/h2-15,20,27,40H,16-19,21-23H2,1H3.
What are the key properties of [4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]phenyl]methanone?
[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(4-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-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]phenyl]methanone is sourced from PubChem (CID 158247272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).