4-benzyl-N-[2-(4-chlorophenyl)ethyl]-N-[1-(1H-imidazol-2-yl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide

C35H39ClN4O2 — CID 67421479

IUPAC4-benzyl-N-[2-(4-chlorophenyl)ethyl]-N-[1-(1H-imidazol-2-yl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
SMILESCC(c1ncc[nH]1)N(CCc1ccc(Cl)cc1)C(=O)C1(Cc2ccccc2)CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C35H39ClN4O2/c1-27(33-37-21-22-38-33)40(23-18-29-12-15-31(36)16-13-29)34(42)35(26-30-10-6-3-7-11-30)19-24-39(25-20-35)32(41)17-14-28-8-4-2-5-9-28/h2-13,15-16,21-22,27H,14,17-20,23-26H2,1H3,(H,37,38)
InChIKeyARWQDWIUMUKWFM-UHFFFAOYSA-N
MW583.18 g/mol
LogP6.68
Rot. Bonds11

About 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-N-[1-(1H-imidazol-2-yl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide

4-benzyl-N-[2-(4-chlorophenyl)ethyl]-N-[1-(1H-imidazol-2-yl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide (PubChem CID 67421479) has the molecular formula C35H39ClN4O2 and a molecular weight of 583.18 g/mol. Its IUPAC name is 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-N-[1-(1H-imidazol-2-yl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[2-(4-chlorophenyl)ethyl]-N-[1-(1H-imidazol-2-yl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
PubChem CID67421479
Molecular FormulaC35H39ClN4O2
Molecular Weight583.18 g/mol
Exact Mass582.28
IUPAC Name4-benzyl-N-[2-(4-chlorophenyl)ethyl]-N-[1-(1H-imidazol-2-yl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
SMILESCC(c1ncc[nH]1)N(CCc1ccc(Cl)cc1)C(=O)C1(Cc2ccccc2)CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C35H39ClN4O2/c1-27(33-37-21-22-38-33)40(23-18-29-12-15-31(36)16-13-29)34(42)35(26-30-10-6-3-7-11-30)19-24-39(25-20-35)32(41)17-14-28-8-4-2-5-9-28/h2-13,15-16,21-22,27H,14,17-20,23-26H2,1H3,(H,37,38)
InChIKeyARWQDWIUMUKWFM-UHFFFAOYSA-N
XLogP6.68
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.18
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)-N-[1-(1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide
CID 67420280
4-[(4-fluorophenyl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxylic acid
CID 22240726
4-benzyl-1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 22241020
4-benzyl-N-[2-(3,4-dichlorophenyl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 23600576
4-benzyl-N-[(2-chlorophenyl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 23600629
4-benzyl-1-(3-phenylpropanoyl)-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 23600561
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 22240979
4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 23600585
1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110725809
3-(4-chlorophenyl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 21025482
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 757895

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-N-[1-(1H-imidazol-2-yl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
The IUPAC name of 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-N-[1-(1H-imidazol-2-yl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide (CID 67421479) is 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-N-[1-(1H-imidazol-2-yl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-N-[1-(1H-imidazol-2-yl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
The canonical SMILES for 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-N-[1-(1H-imidazol-2-yl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide is CC(c1ncc[nH]1)N(CCc1ccc(Cl)cc1)C(=O)C1(Cc2ccccc2)CCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-N-[1-(1H-imidazol-2-yl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
The InChIKey is ARWQDWIUMUKWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN4O2/c1-27(33-37-21-22-38-33)40(23-18-29-12-15-31(36)16-13-29)34(42)35(26-30-10-6-3-7-11-30)19-24-39(25-20-35)32(41)17-14-28-8-4-2-5-9-28/h2-13,15-16,21-22,27H,14,17-20,23-26H2,1H3,(H,37,38).
What are the key properties of 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-N-[1-(1H-imidazol-2-yl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
4-benzyl-N-[2-(4-chlorophenyl)ethyl]-N-[1-(1H-imidazol-2-yl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide has a molecular weight of 583.18 g/mol, XLogP of 6.68, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-N-[1-(1H-imidazol-2-yl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 67421479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).