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

C33H36FN3O4 — CID 155605924

IUPAC[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(OCc2cccc(F)c2)c(CO)c1)N1CCC(c2nc3ccccc3n2CC2CCOCC2)CC1
InChIInChI=1S/C33H36FN3O4/c34-28-5-3-4-24(18-28)22-41-31-9-8-26(19-27(31)21-38)33(39)36-14-10-25(11-15-36)32-35-29-6-1-2-7-30(29)37(32)20-23-12-16-40-17-13-23/h1-9,18-19,23,25,38H,10-17,20-22H2
InChIKeyXTWNKUUTVKZJFR-UHFFFAOYSA-N
MW557.67 g/mol
LogP5.69
Rot. Bonds8

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

[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 155605924) has the molecular formula C33H36FN3O4 and a molecular weight of 557.67 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
PubChem CID155605924
Molecular FormulaC33H36FN3O4
Molecular Weight557.67 g/mol
Exact Mass557.27
IUPAC Name[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(OCc2cccc(F)c2)c(CO)c1)N1CCC(c2nc3ccccc3n2CC2CCOCC2)CC1
InChIInChI=1S/C33H36FN3O4/c34-28-5-3-4-24(18-28)22-41-31-9-8-26(19-27(31)21-38)33(39)36-14-10-25(11-15-36)32-35-29-6-1-2-7-30(29)37(32)20-23-12-16-40-17-13-23/h1-9,18-19,23,25,38H,10-17,20-22H2
InChIKeyXTWNKUUTVKZJFR-UHFFFAOYSA-N
XLogP5.69
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[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
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-[2-fluoro-4-[[2-(4-hydroxy-1-piperidyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 11169562
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
1-Cyclohexyl-2-[2-fluoro-4-[[2-morpholino-5-(2-oxo-1-piperidyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 16729588
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-[5-Fluoro-2-[[2-methoxy-5-(morpholine-4-carbonyl)phenyl]methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69319508

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 155605924) is [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is O=C(c1ccc(OCc2cccc(F)c2)c(CO)c1)N1CCC(c2nc3ccccc3n2CC2CCOCC2)CC1.
What is the InChIKey of [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is XTWNKUUTVKZJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O4/c34-28-5-3-4-24(18-28)22-41-31-9-8-26(19-27(31)21-38)33(39)36-14-10-25(11-15-36)32-35-29-6-1-2-7-30(29)37(32)20-23-12-16-40-17-13-23/h1-9,18-19,23,25,38H,10-17,20-22H2.
What are the key properties of [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 557.67 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 155605924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).