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

C34H31F2N3O3 — CID 155605915

IUPAC[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(OCc2cccc(F)c2)c(CO)c1)N1CCC(c2nc3ccccc3n2Cc2cccc(F)c2)CC1
InChIInChI=1S/C34H31F2N3O3/c35-28-7-3-5-23(17-28)20-39-31-10-2-1-9-30(31)37-33(39)25-13-15-38(16-14-25)34(41)26-11-12-32(27(19-26)21-40)42-22-24-6-4-8-29(36)18-24/h1-12,17-19,25,40H,13-16,20-22H2
InChIKeyXTNYWCTZJRNNLV-UHFFFAOYSA-N
MW567.64 g/mol
LogP6.45
Rot. Bonds8

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

[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 155605915) has the molecular formula C34H31F2N3O3 and a molecular weight of 567.64 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone
PubChem CID155605915
Molecular FormulaC34H31F2N3O3
Molecular Weight567.64 g/mol
Exact Mass567.23
IUPAC Name[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(OCc2cccc(F)c2)c(CO)c1)N1CCC(c2nc3ccccc3n2Cc2cccc(F)c2)CC1
InChIInChI=1S/C34H31F2N3O3/c35-28-7-3-5-23(17-28)20-39-31-10-2-1-9-30(31)37-33(39)25-13-15-38(16-14-25)34(41)26-11-12-32(27(19-26)21-40)42-22-24-6-4-8-29(36)18-24/h1-12,17-19,25,40H,13-16,20-22H2
InChIKeyXTNYWCTZJRNNLV-UHFFFAOYSA-N
XLogP6.45
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
2-[4-(Biphenyl-2-yloxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10163324
2-(4-Benzhydryloxyphenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10185481
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
1-Cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 11845435
6-ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
CID 1286957

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone (CID 155605915) is [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone is O=C(c1ccc(OCc2cccc(F)c2)c(CO)c1)N1CCC(c2nc3ccccc3n2Cc2cccc(F)c2)CC1.
What is the InChIKey of [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is XTNYWCTZJRNNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N3O3/c35-28-7-3-5-23(17-28)20-39-31-10-2-1-9-30(31)37-33(39)25-13-15-38(16-14-25)34(41)26-11-12-32(27(19-26)21-40)42-22-24-6-4-8-29(36)18-24/h1-12,17-19,25,40H,13-16,20-22H2.
What are the key properties of [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone?
[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 567.64 g/mol, XLogP of 6.45, 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-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 155605915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).