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

C21H18Cl3F3N2O2 — CID 25019700

IUPACN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[(2,6-dichlorophenyl)methyl]-6-oxopiperidine-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1Cl)C1CCCC(=O)N1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C21H18Cl3F3N2O2/c22-15-6-2-7-16(23)13(15)11-29-17(8-3-9-18(29)30)20(31)28-10-12-4-1-5-14(19(12)24)21(25,26)27/h1-2,4-7,17H,3,8-11H2,(H,28,31)
InChIKeyQYKAWPIRJZPWFZ-UHFFFAOYSA-N
MW493.74 g/mol
LogP5.86
Rot. Bonds5

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

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[(2,6-dichlorophenyl)methyl]-6-oxopiperidine-2-carboxamide (PubChem CID 25019700) has the molecular formula C21H18Cl3F3N2O2 and a molecular weight of 493.74 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[(2,6-dichlorophenyl)methyl]-6-oxopiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[(2,6-dichlorophenyl)methyl]-6-oxopiperidine-2-carboxamide
PubChem CID25019700
Molecular FormulaC21H18Cl3F3N2O2
Molecular Weight493.74 g/mol
Exact Mass492.04
IUPAC NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[(2,6-dichlorophenyl)methyl]-6-oxopiperidine-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1Cl)C1CCCC(=O)N1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C21H18Cl3F3N2O2/c22-15-6-2-7-16(23)13(15)11-29-17(8-3-9-18(29)30)20(31)28-10-12-4-1-5-14(19(12)24)21(25,26)27/h1-2,4-7,17H,3,8-11H2,(H,28,31)
InChIKeyQYKAWPIRJZPWFZ-UHFFFAOYSA-N
XLogP5.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.74
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[(2,6-dichlorophenyl)methyl]-6-oxopiperidine-2-carboxamide?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[(2,6-dichlorophenyl)methyl]-6-oxopiperidine-2-carboxamide (CID 25019700) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[(2,6-dichlorophenyl)methyl]-6-oxopiperidine-2-carboxamide.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[(2,6-dichlorophenyl)methyl]-6-oxopiperidine-2-carboxamide?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[(2,6-dichlorophenyl)methyl]-6-oxopiperidine-2-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1Cl)C1CCCC(=O)N1Cc1c(Cl)cccc1Cl.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[(2,6-dichlorophenyl)methyl]-6-oxopiperidine-2-carboxamide?
The InChIKey is QYKAWPIRJZPWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3F3N2O2/c22-15-6-2-7-16(23)13(15)11-29-17(8-3-9-18(29)30)20(31)28-10-12-4-1-5-14(19(12)24)21(25,26)27/h1-2,4-7,17H,3,8-11H2,(H,28,31).
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[(2,6-dichlorophenyl)methyl]-6-oxopiperidine-2-carboxamide?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[(2,6-dichlorophenyl)methyl]-6-oxopiperidine-2-carboxamide has a molecular weight of 493.74 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[(2,6-dichlorophenyl)methyl]-6-oxopiperidine-2-carboxamide is sourced from PubChem (CID 25019700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).