N-[3-[1-[3-[2-(4-chloro-2-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide

C29H30ClFN4O — CID 25114286

IUPACN-[3-[1-[3-[2-(4-chloro-2-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(Cl)cc4F)nc4ccccc43)CC2)c1
InChIInChI=1S/C29H30ClFN4O/c1-20(36)32-24-7-4-6-22(18-24)21-12-16-34(17-13-21)14-5-15-35-28-9-3-2-8-27(28)33-29(35)25-11-10-23(30)19-26(25)31/h2-4,6-11,18-19,21H,5,12-17H2,1H3,(H,32,36)
InChIKeySKOOMZXKVTZFED-UHFFFAOYSA-N
MW505.04 g/mol
LogP6.72
Rot. Bonds7

About N-[3-[1-[3-[2-(4-chloro-2-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide

N-[3-[1-[3-[2-(4-chloro-2-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 25114286) has the molecular formula C29H30ClFN4O and a molecular weight of 505.04 g/mol. Its IUPAC name is N-[3-[1-[3-[2-(4-chloro-2-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[3-[2-(4-chloro-2-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide
PubChem CID25114286
Molecular FormulaC29H30ClFN4O
Molecular Weight505.04 g/mol
Exact Mass504.21
IUPAC NameN-[3-[1-[3-[2-(4-chloro-2-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(Cl)cc4F)nc4ccccc43)CC2)c1
InChIInChI=1S/C29H30ClFN4O/c1-20(36)32-24-7-4-6-22(18-24)21-12-16-34(17-13-21)14-5-15-35-28-9-3-2-8-27(28)33-29(35)25-11-10-23(30)19-26(25)31/h2-4,6-11,18-19,21H,5,12-17H2,1H3,(H,32,36)
InChIKeySKOOMZXKVTZFED-UHFFFAOYSA-N
XLogP6.72
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.04
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Mizolastine
CID 65906
N-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]acetamide
CID 872991
6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-1H-benzimidazole
CID 134814238
6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
CID 134814239
2-(4-chlorophenyl)-1-{3-[4-(3-acetylaminophenyl)piperidin-1-yl]propyl}-1H-benzimidazole
CID 25058425
1-[4-(3-chlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 25132603
N-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propanamide
CID 914315
N-{2-[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]ethyl}acetamide
CID 1505390
(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexyl-N-Phenylacetamide
CID 126962409
(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexyl-N-(2-Fluorophenyl)acetamide
CID 126962412
(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-N-(2-Cyanophenyl)-2-Cyclohexylacetamide
CID 126962413
6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
CID 134814240

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[2-(4-chloro-2-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[3-[2-(4-chloro-2-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide (CID 25114286) is N-[3-[1-[3-[2-(4-chloro-2-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[3-[2-(4-chloro-2-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[3-[2-(4-chloro-2-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(Cl)cc4F)nc4ccccc43)CC2)c1.
What is the InChIKey of N-[3-[1-[3-[2-(4-chloro-2-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is SKOOMZXKVTZFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O/c1-20(36)32-24-7-4-6-22(18-24)21-12-16-34(17-13-21)14-5-15-35-28-9-3-2-8-27(28)33-29(35)25-11-10-23(30)19-26(25)31/h2-4,6-11,18-19,21H,5,12-17H2,1H3,(H,32,36).
What are the key properties of N-[3-[1-[3-[2-(4-chloro-2-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide?
N-[3-[1-[3-[2-(4-chloro-2-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 505.04 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-[2-(4-chloro-2-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 25114286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).