(3S)-6-oxo-N-prop-2-enyl-N-prop-2-ynyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide

C20H21F3N2O2 — CID 42463294

IUPAC(3S)-6-oxo-N-prop-2-enyl-N-prop-2-ynyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESC#CCN(CC=C)C(=O)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H21F3N2O2/c1-3-10-24(11-4-2)19(27)16-8-9-18(26)25(14-16)13-15-6-5-7-17(12-15)20(21,22)23/h1,4-7,12,16H,2,8-11,13-14H2/t16-/m0/s1
InChIKeyLOKCITVBZMQROW-INIZCTEOSA-N
MW378.39 g/mol
LogP3.09
Rot. Bonds6

About (3S)-6-oxo-N-prop-2-enyl-N-prop-2-ynyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide

(3S)-6-oxo-N-prop-2-enyl-N-prop-2-ynyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 42463294) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is (3S)-6-oxo-N-prop-2-enyl-N-prop-2-ynyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-6-oxo-N-prop-2-enyl-N-prop-2-ynyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID42463294
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name(3S)-6-oxo-N-prop-2-enyl-N-prop-2-ynyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESC#CCN(CC=C)C(=O)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H21F3N2O2/c1-3-10-24(11-4-2)19(27)16-8-9-18(26)25(14-16)13-15-6-5-7-17(12-15)20(21,22)23/h1,4-7,12,16H,2,8-11,13-14H2/t16-/m0/s1
InChIKeyLOKCITVBZMQROW-INIZCTEOSA-N
XLogP3.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 94373729
(5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 42593464
N-(2-methylprop-2-enyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 45203089
(3S)-N-cyclopropyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 25374926
N-cyclohexyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24791142
(3R)-N-(1-methylpiperidin-4-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 97150024
(3S)-N-(2-methoxyethyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 25453547
6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 45222312
N-[(4-methoxy-2-pyridinyl)methyl]-N-methyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24791223
N-methyl-5-oxo-N-piperidin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119442259
2-[cyclopropyl-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 119202992
N-(3-ethynylphenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46485210

Frequently Asked Questions

What is the IUPAC name of (3S)-6-oxo-N-prop-2-enyl-N-prop-2-ynyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-6-oxo-N-prop-2-enyl-N-prop-2-ynyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (CID 42463294) is (3S)-6-oxo-N-prop-2-enyl-N-prop-2-ynyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-6-oxo-N-prop-2-enyl-N-prop-2-ynyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-6-oxo-N-prop-2-enyl-N-prop-2-ynyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is C#CCN(CC=C)C(=O)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (3S)-6-oxo-N-prop-2-enyl-N-prop-2-ynyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is LOKCITVBZMQROW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c1-3-10-24(11-4-2)19(27)16-8-9-18(26)25(14-16)13-15-6-5-7-17(12-15)20(21,22)23/h1,4-7,12,16H,2,8-11,13-14H2/t16-/m0/s1.
What are the key properties of (3S)-6-oxo-N-prop-2-enyl-N-prop-2-ynyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
(3S)-6-oxo-N-prop-2-enyl-N-prop-2-ynyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 378.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-oxo-N-prop-2-enyl-N-prop-2-ynyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 42463294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).