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

C33H36FN3O3 — CID 159919310

IUPAC[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-(oxan-4-ylmethoxy)phenyl]methanone
SMILESCc1cc(C(=O)N2CCC(c3nc4ccccc4n3Cc3cccc(F)c3)CC2)ccc1OCC1CCOCC1
InChIInChI=1S/C33H36FN3O3/c1-23-19-27(9-10-31(23)40-22-24-13-17-39-18-14-24)33(38)36-15-11-26(12-16-36)32-35-29-7-2-3-8-30(29)37(32)21-25-5-4-6-28(34)20-25/h2-10,19-20,24,26H,11-18,21-22H2,1H3
InChIKeyGPRUPXYUGRZVJF-UHFFFAOYSA-N
MW541.67 g/mol
LogP6.36
Rot. Bonds7

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

[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-(oxan-4-ylmethoxy)phenyl]methanone (PubChem CID 159919310) has the molecular formula C33H36FN3O3 and a molecular weight of 541.67 g/mol. Its IUPAC name is [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-(oxan-4-ylmethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-(oxan-4-ylmethoxy)phenyl]methanone
PubChem CID159919310
Molecular FormulaC33H36FN3O3
Molecular Weight541.67 g/mol
Exact Mass541.27
IUPAC Name[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-(oxan-4-ylmethoxy)phenyl]methanone
SMILESCc1cc(C(=O)N2CCC(c3nc4ccccc4n3Cc3cccc(F)c3)CC2)ccc1OCC1CCOCC1
InChIInChI=1S/C33H36FN3O3/c1-23-19-27(9-10-31(23)40-22-24-13-17-39-18-14-24)33(38)36-15-11-26(12-16-36)32-35-29-7-2-3-8-30(29)37(32)21-25-5-4-6-28(34)20-25/h2-10,19-20,24,26H,11-18,21-22H2,1H3
InChIKeyGPRUPXYUGRZVJF-UHFFFAOYSA-N
XLogP6.36
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzoimidazol-1-YL-(4-methoxy-phenyl)-methanone
CID 710646
Mchb-1
CID 44561533
N,N-diisopentyl-2-(4-methoxybenzoyl)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432966
3-(6-(2-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-yl)-N-benzylchroman-6-carboxamide
CID 44563191
2-(4-ethoxybenzyl)-1-(cyclopentylmethyl)-N,N-diethyl-1H-benzo[d]imidazole-5-carboxamide
CID 24863434
2-(4-ethoxybenzyl)-N,N-diethyl-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 44561005
1-[4-(6-Fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 44522179
(R)-2-(4-ethoxybenzyl)-N,N-diethyl-1-((1-methylpiperidin-2-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 9825614
2-(4-ethoxybenzyl)-1-(cyclopropylmethyl)-N,N-bis(2,2,2-trifluoroethyl)-1H-benzo[d]imidazole-5-carboxamide
CID 10346347
N,N-diisopentyl-2-(4-methoxyphenyl)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 11398483
2-(4-(2-(1-(4-methoxybenzyl)piperidin-4-yl)ethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11576691
2-(4-(2-(1-benzoylpiperidin-4-yl)ethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11691280

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-(oxan-4-ylmethoxy)phenyl]methanone?
The IUPAC name of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-(oxan-4-ylmethoxy)phenyl]methanone (CID 159919310) is [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-(oxan-4-ylmethoxy)phenyl]methanone.
What is the SMILES notation for [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-(oxan-4-ylmethoxy)phenyl]methanone?
The canonical SMILES for [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-(oxan-4-ylmethoxy)phenyl]methanone is Cc1cc(C(=O)N2CCC(c3nc4ccccc4n3Cc3cccc(F)c3)CC2)ccc1OCC1CCOCC1.
What is the InChIKey of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-(oxan-4-ylmethoxy)phenyl]methanone?
The InChIKey is GPRUPXYUGRZVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O3/c1-23-19-27(9-10-31(23)40-22-24-13-17-39-18-14-24)33(38)36-15-11-26(12-16-36)32-35-29-7-2-3-8-30(29)37(32)21-25-5-4-6-28(34)20-25/h2-10,19-20,24,26H,11-18,21-22H2,1H3.
What are the key properties of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-(oxan-4-ylmethoxy)phenyl]methanone?
[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-(oxan-4-ylmethoxy)phenyl]methanone has a molecular weight of 541.67 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-(oxan-4-ylmethoxy)phenyl]methanone is sourced from PubChem (CID 159919310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).