N-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-ethoxybenzamide

C28H28ClFN4O2 — CID 44534294

IUPACN-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-ethoxybenzamide
SMILESCCOc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1-c1nc2cc(Cl)c(F)cc2[nH]1
InChIInChI=1S/C28H28ClFN4O2/c1-2-36-26-14-19(8-9-21(26)27-32-24-15-22(29)23(30)16-25(24)33-27)28(35)31-20-10-12-34(13-11-20)17-18-6-4-3-5-7-18/h3-9,14-16,20H,2,10-13,17H2,1H3,(H,31,35)(H,32,33)
InChIKeyKTZMCFMSHJJQGG-UHFFFAOYSA-N
MW507.01 g/mol
LogP5.82
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-ethoxybenzamide

N-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-ethoxybenzamide (PubChem CID 44534294) has the molecular formula C28H28ClFN4O2 and a molecular weight of 507.01 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-ethoxybenzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-ethoxybenzamide
PubChem CID44534294
Molecular FormulaC28H28ClFN4O2
Molecular Weight507.01 g/mol
Exact Mass506.19
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-ethoxybenzamide
SMILESCCOc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1-c1nc2cc(Cl)c(F)cc2[nH]1
InChIInChI=1S/C28H28ClFN4O2/c1-2-36-26-14-19(8-9-21(26)27-32-24-15-22(29)23(30)16-25(24)33-27)28(35)31-20-10-12-34(13-11-20)17-18-6-4-3-5-7-18/h3-9,14-16,20H,2,10-13,17H2,1H3,(H,31,35)(H,32,33)
InChIKeyKTZMCFMSHJJQGG-UHFFFAOYSA-N
XLogP5.82
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-{[1-(4-Chlorobenzyl)piperidin-4-Yl]methoxy}phenyl)-1h-Benzimidazole-5-Carboxamide
CID 11518511
N-[5-(1H-1,3-Benzodiazol-2-YL)-2-methylphenyl]-3-propoxybenzamide
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4-(5,6-Dichlorobenzimidazol-2-yl)-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-methoxybenzamide
CID 9913417
2-(4-((1-(4-chlorobenzyl)piperidin-3-yl)methoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
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2-(4-(2-(1-(4-chlorobenzyl)piperidin-2-yl)ethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11712859
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CID 21101048
(4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(3-methoxybiphenyl-4-yl)methanone
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N-(3-(1H-Benzo[d]imidazol-2-yl)-4-chlorophenyl)-2-methoxybenzamide
CID 45484505
2-(2-chloro-6-fluorophenyl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-3H-chromeno[3,4-d]imidazole-7-carboxamide
CID 60164916
tert-butyl (3S,4S)-3-[(6-chloro-1H-benzimidazol-2-yl)amino]-4-(3-phenoxybenzoyl)oxypyrrolidine-1-carboxylate
CID 72946741
N-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 15988560
4-(1H-benzo[f]benzimidazol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-fluorobenzamide
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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-ethoxybenzamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-ethoxybenzamide (CID 44534294) is N-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-ethoxybenzamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-ethoxybenzamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-ethoxybenzamide is CCOc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1-c1nc2cc(Cl)c(F)cc2[nH]1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-ethoxybenzamide?
The InChIKey is KTZMCFMSHJJQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O2/c1-2-36-26-14-19(8-9-21(26)27-32-24-15-22(29)23(30)16-25(24)33-27)28(35)31-20-10-12-34(13-11-20)17-18-6-4-3-5-7-18/h3-9,14-16,20H,2,10-13,17H2,1H3,(H,31,35)(H,32,33).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-ethoxybenzamide?
N-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-ethoxybenzamide has a molecular weight of 507.01 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-ethoxybenzamide is sourced from PubChem (CID 44534294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).