N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide

C22H22ClF3N2O2 — CID 24790431

IUPACN-[2-(2-chlorophenyl)ethyl]-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCCc1ccccc1Cl)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H22ClF3N2O2/c23-19-7-2-1-5-16(19)10-11-27-21(30)17-8-9-20(29)28(14-17)13-15-4-3-6-18(12-15)22(24,25)26/h1-7,12,17H,8-11,13-14H2,(H,27,30)
InChIKeyFBPQELGZQDQSII-UHFFFAOYSA-N
MW438.88 g/mol
LogP4.46
Rot. Bonds6

About N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide

N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 24790431) has the molecular formula C22H22ClF3N2O2 and a molecular weight of 438.88 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID24790431
Molecular FormulaC22H22ClF3N2O2
Molecular Weight438.88 g/mol
Exact Mass438.13
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCCc1ccccc1Cl)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H22ClF3N2O2/c23-19-7-2-1-5-16(19)10-11-27-21(30)17-8-9-20(29)28(14-17)13-15-4-3-6-18(12-15)22(24,25)26/h1-7,12,17H,8-11,13-14H2,(H,27,30)
InChIKeyFBPQELGZQDQSII-UHFFFAOYSA-N
XLogP4.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (CID 24790431) is N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is O=C(NCCc1ccccc1Cl)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is FBPQELGZQDQSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O2/c23-19-7-2-1-5-16(19)10-11-27-21(30)17-8-9-20(29)28(14-17)13-15-4-3-6-18(12-15)22(24,25)26/h1-7,12,17H,8-11,13-14H2,(H,27,30).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 438.88 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 24790431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).