N-[2-(3-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)but-1-en-2-yl]-4-phenylpiperidine-4-carboxamide

C30H32ClFN2O — CID 89308035

IUPACN-[2-(3-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)but-1-en-2-yl]-4-phenylpiperidine-4-carboxamide
SMILESC=C(CCc1ccc(F)cc1)N1CCC(C(=O)NCCc2cccc(Cl)c2)(c2ccccc2)CC1
InChIInChI=1S/C30H32ClFN2O/c1-23(10-11-24-12-14-28(32)15-13-24)34-20-17-30(18-21-34,26-7-3-2-4-8-26)29(35)33-19-16-25-6-5-9-27(31)22-25/h2-9,12-15,22H,1,10-11,16-21H2,(H,33,35)
InChIKeyPHIOABCYJGCMCH-UHFFFAOYSA-N
MW491.05 g/mol
LogP6.32
Rot. Bonds9

About N-[2-(3-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)but-1-en-2-yl]-4-phenylpiperidine-4-carboxamide

N-[2-(3-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)but-1-en-2-yl]-4-phenylpiperidine-4-carboxamide (PubChem CID 89308035) has the molecular formula C30H32ClFN2O and a molecular weight of 491.05 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)but-1-en-2-yl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)but-1-en-2-yl]-4-phenylpiperidine-4-carboxamide
PubChem CID89308035
Molecular FormulaC30H32ClFN2O
Molecular Weight491.05 g/mol
Exact Mass490.22
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)but-1-en-2-yl]-4-phenylpiperidine-4-carboxamide
SMILESC=C(CCc1ccc(F)cc1)N1CCC(C(=O)NCCc2cccc(Cl)c2)(c2ccccc2)CC1
InChIInChI=1S/C30H32ClFN2O/c1-23(10-11-24-12-14-28(32)15-13-24)34-20-17-30(18-21-34,26-7-3-2-4-8-26)29(35)33-19-16-25-6-5-9-27(31)22-25/h2-9,12-15,22H,1,10-11,16-21H2,(H,33,35)
InChIKeyPHIOABCYJGCMCH-UHFFFAOYSA-N
XLogP6.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.05
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[2-(3-chlorophenyl)ethyl]-1-N'-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975823
N-[[3-(1,1-difluoroprop-2-enyl)phenyl]methyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide
CID 162556828
[1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-[2-(4-chlorophenyl)ethyl]carbamate
CID 71133973
3-(3-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 1407340
1-(4-fluorophenyl)-N-(4-phenylbutyl)cyclohexane-1-carboxamide
CID 58842299
N-[2-(4-aminophenyl)ethyl]-1-(3-chlorophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119547500
N-[2-(3-chlorophenyl)ethyl]-N'-[(4-fluorophenyl)methyl]oxamide
CID 108984928
1-acetyl-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 55385035
1-N-[2-(3-chlorophenyl)ethyl]-1-N'-[2-(2-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977360
N-(2-morpholin-4-ylethyl)-4-phenyl-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 23600948
N-[(4-fluorophenyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 2540117
N-[2-(3-chlorophenyl)ethyl]-4-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113111009

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)but-1-en-2-yl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)but-1-en-2-yl]-4-phenylpiperidine-4-carboxamide (CID 89308035) is N-[2-(3-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)but-1-en-2-yl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)but-1-en-2-yl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)but-1-en-2-yl]-4-phenylpiperidine-4-carboxamide is C=C(CCc1ccc(F)cc1)N1CCC(C(=O)NCCc2cccc(Cl)c2)(c2ccccc2)CC1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)but-1-en-2-yl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is PHIOABCYJGCMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN2O/c1-23(10-11-24-12-14-28(32)15-13-24)34-20-17-30(18-21-34,26-7-3-2-4-8-26)29(35)33-19-16-25-6-5-9-27(31)22-25/h2-9,12-15,22H,1,10-11,16-21H2,(H,33,35).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)but-1-en-2-yl]-4-phenylpiperidine-4-carboxamide?
N-[2-(3-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)but-1-en-2-yl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 491.05 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)but-1-en-2-yl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 89308035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).