(3S)-N-[(1-methyltriazol-4-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C12H16F3N5O2 — CID 164635636

IUPAC(3S)-N-[(1-methyltriazol-4-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCn1cc(CNC(=O)[C@@H]2CCCN(CC(F)(F)F)C2=O)nn1
InChIInChI=1S/C12H16F3N5O2/c1-19-6-8(17-18-19)5-16-10(21)9-3-2-4-20(11(9)22)7-12(13,14)15/h6,9H,2-5,7H2,1H3,(H,16,21)/t9-/m0/s1
InChIKeyJMXBPBXRIXYGKD-VIFPVBQESA-N
MW319.29 g/mol
LogP0.23
Rot. Bonds4

About (3S)-N-[(1-methyltriazol-4-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

(3S)-N-[(1-methyltriazol-4-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 164635636) has the molecular formula C12H16F3N5O2 and a molecular weight of 319.29 g/mol. Its IUPAC name is (3S)-N-[(1-methyltriazol-4-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1-methyltriazol-4-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID164635636
Molecular FormulaC12H16F3N5O2
Molecular Weight319.29 g/mol
Exact Mass319.13
IUPAC Name(3S)-N-[(1-methyltriazol-4-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCn1cc(CNC(=O)[C@@H]2CCCN(CC(F)(F)F)C2=O)nn1
InChIInChI=1S/C12H16F3N5O2/c1-19-6-8(17-18-19)5-16-10(21)9-3-2-4-20(11(9)22)7-12(13,14)15/h6,9H,2-5,7H2,1H3,(H,16,21)/t9-/m0/s1
InChIKeyJMXBPBXRIXYGKD-VIFPVBQESA-N
XLogP0.23
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1-methyltriazol-4-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1-methyltriazol-4-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 164635636) is (3S)-N-[(1-methyltriazol-4-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1-methyltriazol-4-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1-methyltriazol-4-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is Cn1cc(CNC(=O)[C@@H]2CCCN(CC(F)(F)F)C2=O)nn1.
What is the InChIKey of (3S)-N-[(1-methyltriazol-4-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is JMXBPBXRIXYGKD-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16F3N5O2/c1-19-6-8(17-18-19)5-16-10(21)9-3-2-4-20(11(9)22)7-12(13,14)15/h6,9H,2-5,7H2,1H3,(H,16,21)/t9-/m0/s1.
What are the key properties of (3S)-N-[(1-methyltriazol-4-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
(3S)-N-[(1-methyltriazol-4-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 319.29 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1-methyltriazol-4-yl)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 164635636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).