N-[(2-chlorophenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide

C21H20ClF3N2O2 — CID 50804502

IUPACN-[(2-chlorophenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H20ClF3N2O2/c22-18-9-2-1-5-15(18)12-26-19(28)16-7-4-10-27(13-16)20(29)14-6-3-8-17(11-14)21(23,24)25/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,26,28)
InChIKeyIBSIAZJRPITGOE-UHFFFAOYSA-N
MW424.85 g/mol
LogP4.53
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide

N-[(2-chlorophenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide (PubChem CID 50804502) has the molecular formula C21H20ClF3N2O2 and a molecular weight of 424.85 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide
PubChem CID50804502
Molecular FormulaC21H20ClF3N2O2
Molecular Weight424.85 g/mol
Exact Mass424.12
IUPAC NameN-[(2-chlorophenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H20ClF3N2O2/c22-18-9-2-1-5-15(18)12-26-19(28)16-7-4-10-27(13-16)20(29)14-6-3-8-17(11-14)21(23,24)25/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,26,28)
InChIKeyIBSIAZJRPITGOE-UHFFFAOYSA-N
XLogP4.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide (CID 50804502) is N-[(2-chlorophenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide is O=C(NCc1ccccc1Cl)C1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide?
The InChIKey is IBSIAZJRPITGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O2/c22-18-9-2-1-5-15(18)12-26-19(28)16-7-4-10-27(13-16)20(29)14-6-3-8-17(11-14)21(23,24)25/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,26,28).
What are the key properties of N-[(2-chlorophenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide?
N-[(2-chlorophenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide has a molecular weight of 424.85 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide is sourced from PubChem (CID 50804502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).