(3R,4S)-4-(2-anilino-2-oxoethyl)-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C23H26F3N3O2 — CID 11912394

IUPAC(3R,4S)-4-(2-anilino-2-oxoethyl)-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)Nc1ccccc1
InChIInChI=1S/C23H26F3N3O2/c1-2-16-15-29(22(31)28-20-10-6-7-18(14-20)23(24,25)26)12-11-17(16)13-21(30)27-19-8-4-3-5-9-19/h3-10,14,16-17H,2,11-13,15H2,1H3,(H,27,30)(H,28,31)/t16-,17-/m0/s1
InChIKeyJELXQKHIXQMSRD-IRXDYDNUSA-N
MW433.47 g/mol
LogP5.61
Rot. Bonds5

About (3R,4S)-4-(2-anilino-2-oxoethyl)-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

(3R,4S)-4-(2-anilino-2-oxoethyl)-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 11912394) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is (3R,4S)-4-(2-anilino-2-oxoethyl)-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(2-anilino-2-oxoethyl)-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID11912394
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name(3R,4S)-4-(2-anilino-2-oxoethyl)-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)Nc1ccccc1
InChIInChI=1S/C23H26F3N3O2/c1-2-16-15-29(22(31)28-20-10-6-7-18(14-20)23(24,25)26)12-11-17(16)13-21(30)27-19-8-4-3-5-9-19/h3-10,14,16-17H,2,11-13,15H2,1H3,(H,27,30)(H,28,31)/t16-,17-/m0/s1
InChIKeyJELXQKHIXQMSRD-IRXDYDNUSA-N
XLogP5.61
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-anilino-2-oxoethyl)-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of (3R,4S)-4-(2-anilino-2-oxoethyl)-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 11912394) is (3R,4S)-4-(2-anilino-2-oxoethyl)-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-4-(2-anilino-2-oxoethyl)-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for (3R,4S)-4-(2-anilino-2-oxoethyl)-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)Nc1ccccc1.
What is the InChIKey of (3R,4S)-4-(2-anilino-2-oxoethyl)-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is JELXQKHIXQMSRD-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-2-16-15-29(22(31)28-20-10-6-7-18(14-20)23(24,25)26)12-11-17(16)13-21(30)27-19-8-4-3-5-9-19/h3-10,14,16-17H,2,11-13,15H2,1H3,(H,27,30)(H,28,31)/t16-,17-/m0/s1.
What are the key properties of (3R,4S)-4-(2-anilino-2-oxoethyl)-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
(3R,4S)-4-(2-anilino-2-oxoethyl)-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-anilino-2-oxoethyl)-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 11912394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).