(3R,4S)-3-ethyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C20H26F3N3O2 — CID 11912392

IUPAC(3R,4S)-3-ethyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESC=CCNC(=O)C[C@@H]1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1CC
InChIInChI=1S/C20H26F3N3O2/c1-3-9-24-18(27)11-15-8-10-26(13-14(15)4-2)19(28)25-17-7-5-6-16(12-17)20(21,22)23/h3,5-7,12,14-15H,1,4,8-11,13H2,2H3,(H,24,27)(H,25,28)/t14-,15-/m0/s1
InChIKeyDKCNIKPJHMNEIF-GJZGRUSLSA-N
MW397.44 g/mol
LogP4.28
Rot. Bonds6

About (3R,4S)-3-ethyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

(3R,4S)-3-ethyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 11912392) has the molecular formula C20H26F3N3O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is (3R,4S)-3-ethyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-ethyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID11912392
Molecular FormulaC20H26F3N3O2
Molecular Weight397.44 g/mol
Exact Mass397.20
IUPAC Name(3R,4S)-3-ethyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESC=CCNC(=O)C[C@@H]1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1CC
InChIInChI=1S/C20H26F3N3O2/c1-3-9-24-18(27)11-15-8-10-26(13-14(15)4-2)19(28)25-17-7-5-6-16(12-17)20(21,22)23/h3,5-7,12,14-15H,1,4,8-11,13H2,2H3,(H,24,27)(H,25,28)/t14-,15-/m0/s1
InChIKeyDKCNIKPJHMNEIF-GJZGRUSLSA-N
XLogP4.28
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-ethyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of (3R,4S)-3-ethyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 11912392) is (3R,4S)-3-ethyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-3-ethyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for (3R,4S)-3-ethyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is C=CCNC(=O)C[C@@H]1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1CC.
What is the InChIKey of (3R,4S)-3-ethyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is DKCNIKPJHMNEIF-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H26F3N3O2/c1-3-9-24-18(27)11-15-8-10-26(13-14(15)4-2)19(28)25-17-7-5-6-16(12-17)20(21,22)23/h3,5-7,12,14-15H,1,4,8-11,13H2,2H3,(H,24,27)(H,25,28)/t14-,15-/m0/s1.
What are the key properties of (3R,4S)-3-ethyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
(3R,4S)-3-ethyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-ethyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 11912392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).