N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)benzoyl]-4-phenylpiperidine-4-carboxamide

C33H30ClFN2O2 — CID 59527736

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)benzoyl]-4-phenylpiperidine-4-carboxamide
SMILESC[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C33H30ClFN2O2/c1-23(24-11-15-29(34)16-12-24)36-32(39)33(28-5-3-2-4-6-28)19-21-37(22-20-33)31(38)27-9-7-25(8-10-27)26-13-17-30(35)18-14-26/h2-18,23H,19-22H2,1H3,(H,36,39)/t23-/m0/s1
InChIKeyJIXDLHNMVCEDPS-QHCPKHFHSA-N
MW541.07 g/mol
LogP7.20
Rot. Bonds6

About N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)benzoyl]-4-phenylpiperidine-4-carboxamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)benzoyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 59527736) has the molecular formula C33H30ClFN2O2 and a molecular weight of 541.07 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)benzoyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)benzoyl]-4-phenylpiperidine-4-carboxamide
PubChem CID59527736
Molecular FormulaC33H30ClFN2O2
Molecular Weight541.07 g/mol
Exact Mass540.20
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)benzoyl]-4-phenylpiperidine-4-carboxamide
SMILESC[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C33H30ClFN2O2/c1-23(24-11-15-29(34)16-12-24)36-32(39)33(28-5-3-2-4-6-28)19-21-37(22-20-33)31(38)27-9-7-25(8-10-27)26-13-17-30(35)18-14-26/h2-18,23H,19-22H2,1H3,(H,36,39)/t23-/m0/s1
InChIKeyJIXDLHNMVCEDPS-QHCPKHFHSA-N
XLogP7.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-acetyl-N-[1-(4-chlorophenyl)ethyl]-4-phenylpiperidine-4-carboxamide
CID 55368369
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-4-phenylpiperidine-4-carboxamide
CID 59527695
N-[(1R)-1-(4-chlorophenyl)ethyl]-1-phenylcyclopropane-1-carboxamide
CID 26071120
4-phenyl-N-[(1S)-1-phenylethyl]-1-(4-piperidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 59527796
1-[4-(2-oxopiperidin-1-yl)benzoyl]-4-phenyl-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 59527743
4-phenyl-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxylic acid
CID 45433205
4-(4-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidine-4-carboxamide
CID 59527765
4-(4-fluorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-1-[4-(2-oxopiperidin-1-yl)benzoyl]piperidine-4-carboxamide
CID 59527832
4-phenyl-N-[(1S)-1-phenylethyl]-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carboxamide
CID 59527744
1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 68508237
N-[1-(4-fluorophenyl)ethyl]-4-imino-1-phenylcycloheptane-1-carboxamide
CID 90916654
N-[1-(3-chlorophenyl)ethyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 46541078

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)benzoyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)benzoyl]-4-phenylpiperidine-4-carboxamide (CID 59527736) is N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)benzoyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)benzoyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)benzoyl]-4-phenylpiperidine-4-carboxamide is C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)benzoyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is JIXDLHNMVCEDPS-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H30ClFN2O2/c1-23(24-11-15-29(34)16-12-24)36-32(39)33(28-5-3-2-4-6-28)19-21-37(22-20-33)31(38)27-9-7-25(8-10-27)26-13-17-30(35)18-14-26/h2-18,23H,19-22H2,1H3,(H,36,39)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)benzoyl]-4-phenylpiperidine-4-carboxamide?
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)benzoyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 541.07 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)benzoyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 59527736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).