1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide

C21H20ClF3N2O2 — CID 25019702

IUPAC1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1Cl)C1CCCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H20ClF3N2O2/c22-19-15(8-4-9-16(19)21(23,24)25)12-26-20(29)17-10-5-11-18(28)27(17)13-14-6-2-1-3-7-14/h1-4,6-9,17H,5,10-13H2,(H,26,29)
InChIKeyLSOBMBJHNCZRSG-UHFFFAOYSA-N
MW424.85 g/mol
LogP4.56
Rot. Bonds5

About 1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide

1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide (PubChem CID 25019702) has the molecular formula C21H20ClF3N2O2 and a molecular weight of 424.85 g/mol. Its IUPAC name is 1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide
PubChem CID25019702
Molecular FormulaC21H20ClF3N2O2
Molecular Weight424.85 g/mol
Exact Mass424.12
IUPAC Name1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1Cl)C1CCCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H20ClF3N2O2/c22-19-15(8-4-9-16(19)21(23,24)25)12-26-20(29)17-10-5-11-18(28)27(17)13-14-6-2-1-3-7-14/h1-4,6-9,17H,5,10-13H2,(H,26,29)
InChIKeyLSOBMBJHNCZRSG-UHFFFAOYSA-N
XLogP4.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Gsk-1482160
CID 23649427
Ssr-504734
CID 9954540
N-methyl-SSR504734
CID 11704260
N-(1-benzylpiperidin-4-yl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 17173959
N-({[1-(4-Chloro-benzyl)-piperidin-4-ylmethyl]-carbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 508750
N-[2-[[(1S,2S)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 9956260
(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluorophenyl)-2-(2-(piperidin-1-yl)ethylamino)acetamide
CID 10346048
(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-phenyl-2-(2-(piperidin-1-yl)ethylamino)acetamide
CID 10458152
N-(1-benzylpiperidin-4-yl)-2-(2-chlorophenyl)acetamide
CID 10736122
N-[2-[[(1S,2R)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801180
N-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1-(phenylmethyl)prolinamide
CID 49864914
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 49865008

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide?
The IUPAC name of 1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide (CID 25019702) is 1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide?
The canonical SMILES for 1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1Cl)C1CCCC(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide?
The InChIKey is LSOBMBJHNCZRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O2/c22-19-15(8-4-9-16(19)21(23,24)25)12-26-20(29)17-10-5-11-18(28)27(17)13-14-6-2-1-3-7-14/h1-4,6-9,17H,5,10-13H2,(H,26,29).
What are the key properties of 1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide?
1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide has a molecular weight of 424.85 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide is sourced from PubChem (CID 25019702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).