2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C11H14F3N5O2 — CID 154770301

IUPAC2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESO=C(NCc1ncn[nH]1)C1CCCN(CC(F)(F)F)C1=O
InChIInChI=1S/C11H14F3N5O2/c12-11(13,14)5-19-3-1-2-7(10(19)21)9(20)15-4-8-16-6-17-18-8/h6-7H,1-5H2,(H,15,20)(H,16,17,18)
InChIKeyWEAHPYCSKJLCKE-UHFFFAOYSA-N
MW305.26 g/mol
LogP0.22
Rot. Bonds4

About 2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 154770301) has the molecular formula C11H14F3N5O2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID154770301
Molecular FormulaC11H14F3N5O2
Molecular Weight305.26 g/mol
Exact Mass305.11
IUPAC Name2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESO=C(NCc1ncn[nH]1)C1CCCN(CC(F)(F)F)C1=O
InChIInChI=1S/C11H14F3N5O2/c12-11(13,14)5-19-3-1-2-7(10(19)21)9(20)15-4-8-16-6-17-18-8/h6-7H,1-5H2,(H,15,20)(H,16,17,18)
InChIKeyWEAHPYCSKJLCKE-UHFFFAOYSA-N
XLogP0.22
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4H-1,2,4-triazol-3-ylmethyl)-4-(4,4,4-trifluorobutanoyl)piperazine
CID 86286750
(3S)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one
CID 164641363
5-(3,3-difluoropiperidin-1-yl)-2-formamido-2-(1H-1,2,4-triazol-5-yl)pentanamide
CID 146192914
1-N,1-N-diethyl-3-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-1,3-dicarboxamide
CID 45913967
(3S)-1-N,1-N-diethyl-3-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-1,3-dicarboxamide
CID 51963890
(3R)-1-N,1-N-diethyl-3-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-1,3-dicarboxamide
CID 51963892
5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 60981869
N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 78977006
1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 80374040
N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81932794
4,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 81932812
4-(4H-1,2,4-triazol-3-yl)-1-(4,4,4-trifluorobutanoyl)piperidine
CID 86284492

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of 2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 154770301) is 2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for 2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for 2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is O=C(NCc1ncn[nH]1)C1CCCN(CC(F)(F)F)C1=O.
What is the InChIKey of 2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is WEAHPYCSKJLCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O2/c12-11(13,14)5-19-3-1-2-7(10(19)21)9(20)15-4-8-16-6-17-18-8/h6-7H,1-5H2,(H,15,20)(H,16,17,18).
What are the key properties of 2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 305.26 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 154770301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).