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

C33H34ClFN4O2 — CID 67420280

IUPAC4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)-N-[1-(1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide
SMILESCC(c1ncc[nH]1)N(CCc1ccc(Cl)cc1)C(=O)C1(Cc2ccccc2)CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C33H34ClFN4O2/c1-24(30-36-18-19-37-30)39(20-15-25-7-11-28(34)12-8-25)32(41)33(23-26-5-3-2-4-6-26)16-21-38(22-17-33)31(40)27-9-13-29(35)14-10-27/h2-14,18-19,24H,15-17,20-23H2,1H3,(H,36,37)
InChIKeyGWAAPMMWOKLDKU-UHFFFAOYSA-N
MW573.11 g/mol
LogP6.50
Rot. Bonds9

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

4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)-N-[1-(1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide (PubChem CID 67420280) has the molecular formula C33H34ClFN4O2 and a molecular weight of 573.11 g/mol. Its IUPAC name is 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)-N-[1-(1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)-N-[1-(1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide
PubChem CID67420280
Molecular FormulaC33H34ClFN4O2
Molecular Weight573.11 g/mol
Exact Mass572.24
IUPAC Name4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)-N-[1-(1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide
SMILESCC(c1ncc[nH]1)N(CCc1ccc(Cl)cc1)C(=O)C1(Cc2ccccc2)CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C33H34ClFN4O2/c1-24(30-36-18-19-37-30)39(20-15-25-7-11-28(34)12-8-25)32(41)33(23-26-5-3-2-4-6-26)16-21-38(22-17-33)31(40)27-9-13-29(35)14-10-27/h2-14,18-19,24H,15-17,20-23H2,1H3,(H,36,37)
InChIKeyGWAAPMMWOKLDKU-UHFFFAOYSA-N
XLogP6.50
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.11
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)-N-[1-(1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)-N-[1-(1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide (CID 67420280) is 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)-N-[1-(1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)-N-[1-(1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)-N-[1-(1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide is CC(c1ncc[nH]1)N(CCc1ccc(Cl)cc1)C(=O)C1(Cc2ccccc2)CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)-N-[1-(1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is GWAAPMMWOKLDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN4O2/c1-24(30-36-18-19-37-30)39(20-15-25-7-11-28(34)12-8-25)32(41)33(23-26-5-3-2-4-6-26)16-21-38(22-17-33)31(40)27-9-13-29(35)14-10-27/h2-14,18-19,24H,15-17,20-23H2,1H3,(H,36,37).
What are the key properties of 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)-N-[1-(1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide?
4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)-N-[1-(1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 573.11 g/mol, XLogP of 6.50, 9 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]-1-(4-fluorobenzoyl)-N-[1-(1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 67420280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).