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

C21H20ClF3N2O2 — CID 71459849

IUPAC(2R)-1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1Cl)[C@H]1CCCC(=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)/t17-/m1/s1
InChIKeyLSOBMBJHNCZRSG-QGZVFWFLSA-N
MW424.85 g/mol
LogP4.56
Rot. Bonds5

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

(2R)-1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide (PubChem CID 71459849) has the molecular formula C21H20ClF3N2O2 and a molecular weight of 424.85 g/mol. Its IUPAC name is (2R)-1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide
PubChem CID71459849
Molecular FormulaC21H20ClF3N2O2
Molecular Weight424.85 g/mol
Exact Mass424.12
IUPAC Name(2R)-1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1Cl)[C@H]1CCCC(=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)/t17-/m1/s1
InChIKeyLSOBMBJHNCZRSG-QGZVFWFLSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide?
The IUPAC name of (2R)-1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide (CID 71459849) is (2R)-1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide.
What is the SMILES notation for (2R)-1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide?
The canonical SMILES for (2R)-1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1Cl)[C@H]1CCCC(=O)N1Cc1ccccc1.
What is the InChIKey of (2R)-1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide?
The InChIKey is LSOBMBJHNCZRSG-QGZVFWFLSA-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)/t17-/m1/s1.
What are the key properties of (2R)-1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide?
(2R)-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 (2R)-1-benzyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-oxopiperidine-2-carboxamide is sourced from PubChem (CID 71459849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).