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

C13H20F3N5O2 — CID 126430594

IUPAC(3S)-1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCOCCN1CCC[C@H](C(=O)NCc2nc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C13H20F3N5O2/c1-23-6-5-21-4-2-3-9(8-21)11(22)17-7-10-18-12(20-19-10)13(14,15)16/h9H,2-8H2,1H3,(H,17,22)(H,18,19,20)/t9-/m0/s1
InChIKeyVGWLKZDMTGRJQI-VIFPVBQESA-N
MW335.33 g/mol
LogP0.80
Rot. Bonds6

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

(3S)-1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 126430594) has the molecular formula C13H20F3N5O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is (3S)-1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
PubChem CID126430594
Molecular FormulaC13H20F3N5O2
Molecular Weight335.33 g/mol
Exact Mass335.16
IUPAC Name(3S)-1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCOCCN1CCC[C@H](C(=O)NCc2nc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C13H20F3N5O2/c1-23-6-5-21-4-2-3-9(8-21)11(22)17-7-10-18-12(20-19-10)13(14,15)16/h9H,2-8H2,1H3,(H,17,22)(H,18,19,20)/t9-/m0/s1
InChIKeyVGWLKZDMTGRJQI-VIFPVBQESA-N
XLogP0.80
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
CID 143767660
(1R,9aR)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide;formic acid
CID 154906788
2-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide
CID 154862889
methyl 1-(2-methoxyethyl)piperidine-3-carboxylate
CID 78920456
1-[1-(2-methoxyethyl)piperidin-3-yl]ethanone
CID 63845115
(2S)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]spiro[2.2]pentane-2-carboxamide
CID 126430984
(3S)-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 27440266
N-(2-aminoethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxamide
CID 63252709
1-cyclobutyl-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea
CID 155950012
N-(2-aminoethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119916688
(3S)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 124907126
(3R)-1-[(2S)-2-hydroxy-3-methoxypropyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 99847417

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide (CID 126430594) is (3S)-1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide is COCCN1CCC[C@H](C(=O)NCc2nc(C(F)(F)F)n[nH]2)C1.
What is the InChIKey of (3S)-1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
The InChIKey is VGWLKZDMTGRJQI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20F3N5O2/c1-23-6-5-21-4-2-3-9(8-21)11(22)17-7-10-18-12(20-19-10)13(14,15)16/h9H,2-8H2,1H3,(H,17,22)(H,18,19,20)/t9-/m0/s1.
What are the key properties of (3S)-1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
(3S)-1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 335.33 g/mol, XLogP of 0.80, 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)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 126430594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).