1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide

C25H32ClFN2O2 — CID 100686926

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C25H32ClFN2O2/c1-17(2)14-24(18-5-8-22(31-3)9-6-18)28-25(30)19-10-12-29(13-11-19)16-20-4-7-21(26)15-23(20)27/h4-9,15,17,19,24H,10-14,16H2,1-3H3,(H,28,30)/t24-/m1/s1
InChIKeyLLAGUNCEGGYMJY-XMMPIXPASA-N
MW446.99 g/mol
LogP5.60
Rot. Bonds8

About 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide

1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide (PubChem CID 100686926) has the molecular formula C25H32ClFN2O2 and a molecular weight of 446.99 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide
PubChem CID100686926
Molecular FormulaC25H32ClFN2O2
Molecular Weight446.99 g/mol
Exact Mass446.21
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C25H32ClFN2O2/c1-17(2)14-24(18-5-8-22(31-3)9-6-18)28-25(30)19-10-12-29(13-11-19)16-20-4-7-21(26)15-23(20)27/h4-9,15,17,19,24H,10-14,16H2,1-3H3,(H,28,30)/t24-/m1/s1
InChIKeyLLAGUNCEGGYMJY-XMMPIXPASA-N
XLogP5.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.99
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 94024957
1-[(2,4-dichlorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide
CID 94025099
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-phenylpropyl]piperidine-4-carboxamide
CID 100686841
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 100686799
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]piperidine-4-carboxamide
CID 100689756
1-[(4-chloro-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 100684049
1-[(4-chloro-2-fluorophenyl)methyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 100689176
1-[(4-chloro-2-fluorophenyl)methyl]-N-(1-phenoxypropan-2-yl)piperidine-4-carboxamide
CID 133189759
1-[(2-chlorophenyl)methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
CID 46776614
N-[1-(4-methoxyphenyl)-3-methylbutyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 50944837
1-[(4-chlorophenyl)methyl]-N-[(1R)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide
CID 94025097
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide
CID 94025120

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide (CID 100686926) is 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide is COc1ccc([C@@H](CC(C)C)NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide?
The InChIKey is LLAGUNCEGGYMJY-XMMPIXPASA-N. The full InChI is InChI=1S/C25H32ClFN2O2/c1-17(2)14-24(18-5-8-22(31-3)9-6-18)28-25(30)19-10-12-29(13-11-19)16-20-4-7-21(26)15-23(20)27/h4-9,15,17,19,24H,10-14,16H2,1-3H3,(H,28,30)/t24-/m1/s1.
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide?
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide has a molecular weight of 446.99 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide is sourced from PubChem (CID 100686926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).