(3S)-1-(2-methoxyethyl)-6-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide

C13H18F3N5O3 — CID 126453672

IUPAC(3S)-1-(2-methoxyethyl)-6-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCOCCN1C[C@@H](C(=O)NCc2nc(C(F)(F)F)n[nH]2)CCC1=O
InChIInChI=1S/C13H18F3N5O3/c1-24-5-4-21-7-8(2-3-10(21)22)11(23)17-6-9-18-12(20-19-9)13(14,15)16/h8H,2-7H2,1H3,(H,17,23)(H,18,19,20)/t8-/m0/s1
InChIKeyZQSSDHIILFJTQG-QMMMGPOBSA-N
MW349.31 g/mol
LogP0.32
Rot. Bonds6

About (3S)-1-(2-methoxyethyl)-6-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide

(3S)-1-(2-methoxyethyl)-6-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 126453672) has the molecular formula C13H18F3N5O3 and a molecular weight of 349.31 g/mol. Its IUPAC name is (3S)-1-(2-methoxyethyl)-6-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-methoxyethyl)-6-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
PubChem CID126453672
Molecular FormulaC13H18F3N5O3
Molecular Weight349.31 g/mol
Exact Mass349.14
IUPAC Name(3S)-1-(2-methoxyethyl)-6-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCOCCN1C[C@@H](C(=O)NCc2nc(C(F)(F)F)n[nH]2)CCC1=O
InChIInChI=1S/C13H18F3N5O3/c1-24-5-4-21-7-8(2-3-10(21)22)11(23)17-6-9-18-12(20-19-9)13(14,15)16/h8H,2-7H2,1H3,(H,17,23)(H,18,19,20)/t8-/m0/s1
InChIKeyZQSSDHIILFJTQG-QMMMGPOBSA-N
XLogP0.32
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-1-(2-methoxyethyl)-6-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxyethyl)-6-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-methoxyethyl)-6-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide (CID 126453672) is (3S)-1-(2-methoxyethyl)-6-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-methoxyethyl)-6-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-methoxyethyl)-6-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide is COCCN1C[C@@H](C(=O)NCc2nc(C(F)(F)F)n[nH]2)CCC1=O.
What is the InChIKey of (3S)-1-(2-methoxyethyl)-6-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
The InChIKey is ZQSSDHIILFJTQG-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18F3N5O3/c1-24-5-4-21-7-8(2-3-10(21)22)11(23)17-6-9-18-12(20-19-9)13(14,15)16/h8H,2-7H2,1H3,(H,17,23)(H,18,19,20)/t8-/m0/s1.
What are the key properties of (3S)-1-(2-methoxyethyl)-6-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
(3S)-1-(2-methoxyethyl)-6-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 349.31 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methoxyethyl)-6-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 126453672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).