4-[(4-chlorophenyl)methyl-(3-fluorobenzoyl)amino]-N-phenyl-1-propan-2-ylpiperidine-4-carboxamide

C29H31ClFN3O2 — CID 3282647

IUPAC4-[(4-chlorophenyl)methyl-(3-fluorobenzoyl)amino]-N-phenyl-1-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)N1CCC(C(=O)Nc2ccccc2)(N(Cc2ccc(Cl)cc2)C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C29H31ClFN3O2/c1-21(2)33-17-15-29(16-18-33,28(36)32-26-9-4-3-5-10-26)34(20-22-11-13-24(30)14-12-22)27(35)23-7-6-8-25(31)19-23/h3-14,19,21H,15-18,20H2,1-2H3,(H,32,36)
InChIKeyANESBMIMYZZCHI-UHFFFAOYSA-N
MW508.04 g/mol
LogP6.00
Rot. Bonds7

About 4-[(4-chlorophenyl)methyl-(3-fluorobenzoyl)amino]-N-phenyl-1-propan-2-ylpiperidine-4-carboxamide

4-[(4-chlorophenyl)methyl-(3-fluorobenzoyl)amino]-N-phenyl-1-propan-2-ylpiperidine-4-carboxamide (PubChem CID 3282647) has the molecular formula C29H31ClFN3O2 and a molecular weight of 508.04 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-(3-fluorobenzoyl)amino]-N-phenyl-1-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-(3-fluorobenzoyl)amino]-N-phenyl-1-propan-2-ylpiperidine-4-carboxamide
PubChem CID3282647
Molecular FormulaC29H31ClFN3O2
Molecular Weight508.04 g/mol
Exact Mass507.21
IUPAC Name4-[(4-chlorophenyl)methyl-(3-fluorobenzoyl)amino]-N-phenyl-1-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)N1CCC(C(=O)Nc2ccccc2)(N(Cc2ccc(Cl)cc2)C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C29H31ClFN3O2/c1-21(2)33-17-15-29(16-18-33,28(36)32-26-9-4-3-5-10-26)34(20-22-11-13-24(30)14-12-22)27(35)23-7-6-8-25(31)19-23/h3-14,19,21H,15-18,20H2,1-2H3,(H,32,36)
InChIKeyANESBMIMYZZCHI-UHFFFAOYSA-N
XLogP6.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.04
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-acetyl-N-benzyl-4-[(3-fluorophenyl)methyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide
CID 46356893
4-ethyl-N-phenyl-1-propan-2-ylpiperidine-4-carboxamide
CID 155455844
4-[benzyl(ethyl)amino]-N-(2,6-dimethylphenyl)-1-propan-2-ylpiperidine-4-carboxamide
CID 70380263
N-benzyl-3-[[2-(4-chlorophenyl)acetyl]amino]-N-methylbenzamide
CID 26162876
1-acetyl-N-benzyl-4-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide
CID 22580555
3-N-benzyl-1-N-(4-chlorophenyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 109054551
N-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide
CID 23904820
4-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide
CID 18094199
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 42710305
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250367
N-[(4-chlorophenyl)methyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9433477
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110080938

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-(3-fluorobenzoyl)amino]-N-phenyl-1-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl-(3-fluorobenzoyl)amino]-N-phenyl-1-propan-2-ylpiperidine-4-carboxamide (CID 3282647) is 4-[(4-chlorophenyl)methyl-(3-fluorobenzoyl)amino]-N-phenyl-1-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-(3-fluorobenzoyl)amino]-N-phenyl-1-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-(3-fluorobenzoyl)amino]-N-phenyl-1-propan-2-ylpiperidine-4-carboxamide is CC(C)N1CCC(C(=O)Nc2ccccc2)(N(Cc2ccc(Cl)cc2)C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-(3-fluorobenzoyl)amino]-N-phenyl-1-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is ANESBMIMYZZCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN3O2/c1-21(2)33-17-15-29(16-18-33,28(36)32-26-9-4-3-5-10-26)34(20-22-11-13-24(30)14-12-22)27(35)23-7-6-8-25(31)19-23/h3-14,19,21H,15-18,20H2,1-2H3,(H,32,36).
What are the key properties of 4-[(4-chlorophenyl)methyl-(3-fluorobenzoyl)amino]-N-phenyl-1-propan-2-ylpiperidine-4-carboxamide?
4-[(4-chlorophenyl)methyl-(3-fluorobenzoyl)amino]-N-phenyl-1-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 508.04 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl-(3-fluorobenzoyl)amino]-N-phenyl-1-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 3282647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).