[4-bromo-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

C32H33BrFN3O3 — CID 141102825

IUPAC[4-bromo-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(Br)c(COc2ccc(-c3nc4ccccc4n3C3CCCCC3)c(F)c2)c1)N1CCC(O)CC1
InChIInChI=1S/C32H33BrFN3O3/c33-27-13-10-21(32(39)36-16-14-24(38)15-17-36)18-22(27)20-40-25-11-12-26(28(34)19-25)31-35-29-8-4-5-9-30(29)37(31)23-6-2-1-3-7-23/h4-5,8-13,18-19,23-24,38H,1-3,6-7,14-17,20H2
InChIKeyFXBXNQVIODCCIL-UHFFFAOYSA-N
MW606.54 g/mol
LogP7.29
Rot. Bonds6

About [4-bromo-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

[4-bromo-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 141102825) has the molecular formula C32H33BrFN3O3 and a molecular weight of 606.54 g/mol. Its IUPAC name is [4-bromo-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-bromo-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID141102825
Molecular FormulaC32H33BrFN3O3
Molecular Weight606.54 g/mol
Exact Mass605.17
IUPAC Name[4-bromo-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(Br)c(COc2ccc(-c3nc4ccccc4n3C3CCCCC3)c(F)c2)c1)N1CCC(O)CC1
InChIInChI=1S/C32H33BrFN3O3/c33-27-13-10-21(32(39)36-16-14-24(38)15-17-36)18-22(27)20-40-25-11-12-26(28(34)19-25)31-35-29-8-4-5-9-30(29)37(31)23-6-2-1-3-7-23/h4-5,8-13,18-19,23-24,38H,1-3,6-7,14-17,20H2
InChIKeyFXBXNQVIODCCIL-UHFFFAOYSA-N
XLogP7.29
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.54
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Cyclohexyl-2-[4-[[5-(dimethylcarbamoyl)-2-morpholino-phenyl]methoxy]-2-fluoro-phenyl]benzimidazole-5-carboxylic acid
CID 16729591
(4-Methoxyphenyl)-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]methanone
CID 164624770
2-bromo-N-[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 49852983
(4-Ethoxyphenyl)-[4-(5-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 1469461
(4-isopropoxyphenyl)(4-((2-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)methyl)piperidin-1-yl)methanone
CID 45546997
6-Fluoro-2-phenyl-1-[1-(4-propoxybenzoyl)piperidin-4-YL]-1H-1,3-benzodiazole
CID 46090284
N-Methyl-N-(4-(4-(1-(4-fluorobenzyl)-1H-benzoimidazol-2-yl)-4-hydroxypiperidin-1-yl)-2-(4-methoxyphenyl)butyl)benzamide
CID 15870531
1-Cyclohexyl-2-[4-[[3-(dimethylcarbamoyl)phenyl]-(4-fluorophenyl)methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid
CID 21943252
1-Cyclohexyl-2-[2-fluoro-4-[(4-fluorophenyl)-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 23515475
2-[4-[[2-Bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 59016317
Methyl 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylate
CID 59016323
1-Cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 59016325

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-bromo-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 141102825) is [4-bromo-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-bromo-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-bromo-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is O=C(c1ccc(Br)c(COc2ccc(-c3nc4ccccc4n3C3CCCCC3)c(F)c2)c1)N1CCC(O)CC1.
What is the InChIKey of [4-bromo-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is FXBXNQVIODCCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BrFN3O3/c33-27-13-10-21(32(39)36-16-14-24(38)15-17-36)18-22(27)20-40-25-11-12-26(28(34)19-25)31-35-29-8-4-5-9-30(29)37(31)23-6-2-1-3-7-23/h4-5,8-13,18-19,23-24,38H,1-3,6-7,14-17,20H2.
What are the key properties of [4-bromo-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[4-bromo-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 606.54 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 141102825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).