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

C30H32FN3O4 — CID 155605911

IUPAC[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methoxyethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILESCOCCn1c(C2CCN(C(=O)c3ccc(OCc4cccc(F)c4)c(CO)c3)CC2)nc2ccccc21
InChIInChI=1S/C30H32FN3O4/c1-37-16-15-34-27-8-3-2-7-26(27)32-29(34)22-11-13-33(14-12-22)30(36)23-9-10-28(24(18-23)19-35)38-20-21-5-4-6-25(31)17-21/h2-10,17-18,22,35H,11-16,19-20H2,1H3
InChIKeyJYYIVTUDJBATFO-UHFFFAOYSA-N
MW517.60 g/mol
LogP4.91
Rot. Bonds9

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

[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methoxyethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 155605911) has the molecular formula C30H32FN3O4 and a molecular weight of 517.60 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methoxyethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methoxyethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
PubChem CID155605911
Molecular FormulaC30H32FN3O4
Molecular Weight517.60 g/mol
Exact Mass517.24
IUPAC Name[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methoxyethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILESCOCCn1c(C2CCN(C(=O)c3ccc(OCc4cccc(F)c4)c(CO)c3)CC2)nc2ccccc21
InChIInChI=1S/C30H32FN3O4/c1-37-16-15-34-27-8-3-2-7-26(27)32-29(34)22-11-13-33(14-12-22)30(36)23-9-10-28(24(18-23)19-35)38-20-21-5-4-6-25(31)17-21/h2-10,17-18,22,35H,11-16,19-20H2,1H3
InChIKeyJYYIVTUDJBATFO-UHFFFAOYSA-N
XLogP4.91
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Mchb-1
CID 44561533
6-ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
CID 1286957
1-Cyclohexyl-2-[2-fluoro-4-[[2-morpholino-5-(2-oxo-1-piperidyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 16729588
1-Cyclohexyl-2-[2-fluoro-4-[[5-[(2-methoxyacetyl)-methyl-amino]-2-morpholino-phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 16729589
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-Ethoxyphenyl)hydroxymethyl]-N,N-diethyl-(3-methylbutyl)-1H-benzimidazole-5-carboxamide
CID 22181282
3-[[5-(3-Fluoro-4-methylphenoxy)-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid
CID 68661925
2-[2-[[5-(Diethylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
CID 69313717
2-[2-[[5-[Benzyl(ethyl)carbamoyl]-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
CID 69318895
2-[2-[[5-(Benzylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
CID 69319458
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-(2-methoxyethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methoxyethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 155605911) is [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methoxyethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methoxyethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methoxyethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is COCCn1c(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-methoxyethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is JYYIVTUDJBATFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O4/c1-37-16-15-34-27-8-3-2-7-26(27)32-29(34)22-11-13-33(14-12-22)30(36)23-9-10-28(24(18-23)19-35)38-20-21-5-4-6-25(31)17-21/h2-10,17-18,22,35H,11-16,19-20H2,1H3.
What are the key properties of [4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methoxyethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
[4-[(3-fluorophenyl)methoxy]-3-(hydroxymethyl)phenyl]-[4-[1-(2-methoxyethyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 517.60 g/mol, XLogP of 4.91, 9 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-(2-methoxyethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 155605911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).