1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethanone

C29H31FN4O4 — CID 139721534

IUPAC1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethanone
SMILESCOc1ccc(CO)cc1OCC(=O)N1CCN(Cc2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H31FN4O4/c1-37-26-11-8-22(19-35)16-27(26)38-20-29(36)33-14-12-32(13-15-33)18-28-31-24-4-2-3-5-25(24)34(28)17-21-6-9-23(30)10-7-21/h2-11,16,35H,12-15,17-20H2,1H3
InChIKeyBXPKJNCLTSVGRA-UHFFFAOYSA-N
MW518.59 g/mol
LogP3.45
Rot. Bonds9

About 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethanone

1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethanone (PubChem CID 139721534) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethanone.

Molecular Properties

Compound Name1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethanone
PubChem CID139721534
Molecular FormulaC29H31FN4O4
Molecular Weight518.59 g/mol
Exact Mass518.23
IUPAC Name1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethanone
SMILESCOc1ccc(CO)cc1OCC(=O)N1CCN(Cc2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H31FN4O4/c1-37-26-11-8-22(19-35)16-27(26)38-20-29(36)33-14-12-32(13-15-33)18-28-31-24-4-2-3-5-25(24)34(28)17-21-6-9-23(30)10-7-21/h2-11,16,35H,12-15,17-20H2,1H3
InChIKeyBXPKJNCLTSVGRA-UHFFFAOYSA-N
XLogP3.45
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 110399292
1-[(4-fluorophenyl)methyl]-2-[(4-propylpiperazin-1-yl)methyl]benzimidazole
CID 54195084
(4-benzylpiperazin-1-yl)-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
CID 124797684
1-[4-[(1-ethylbenzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 77088299
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 90483788
2-ethoxy-4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]benzoic acid
CID 142209544
2-(2-methoxyphenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 110709120
methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate
CID 59172140
1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one
CID 164619930
N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
CID 16983959
3-methyl-1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one
CID 164623198
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 704351

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethanone?
The IUPAC name of 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethanone (CID 139721534) is 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethanone.
What is the SMILES notation for 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethanone?
The canonical SMILES for 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethanone is COc1ccc(CO)cc1OCC(=O)N1CCN(Cc2nc3ccccc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethanone?
The InChIKey is BXPKJNCLTSVGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4/c1-37-26-11-8-22(19-35)16-27(26)38-20-29(36)33-14-12-32(13-15-33)18-28-31-24-4-2-3-5-25(24)34(28)17-21-6-9-23(30)10-7-21/h2-11,16,35H,12-15,17-20H2,1H3.
What are the key properties of 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethanone?
1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethanone has a molecular weight of 518.59 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethanone is sourced from PubChem (CID 139721534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).