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

C10H14F3N5O — CID 120616709

IUPAC(2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)Nc2n[nH]c(C(F)(F)F)n2)CCN1
InChIInChI=1S/C10H14F3N5O/c1-5-4-6(2-3-14-5)7(19)15-9-16-8(17-18-9)10(11,12)13/h5-6,14H,2-4H2,1H3,(H2,15,16,17,18,19)/t5-,6-/m0/s1
InChIKeyARWJUNLKPBTGQT-WDSKDSINSA-N
MW277.25 g/mol
LogP1.15
Rot. Bonds2

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

(2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide (PubChem CID 120616709) has the molecular formula C10H14F3N5O and a molecular weight of 277.25 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
PubChem CID120616709
Molecular FormulaC10H14F3N5O
Molecular Weight277.25 g/mol
Exact Mass277.12
IUPAC Name(2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)Nc2n[nH]c(C(F)(F)F)n2)CCN1
InChIInChI=1S/C10H14F3N5O/c1-5-4-6(2-3-14-5)7(19)15-9-16-8(17-18-9)10(11,12)13/h5-6,14H,2-4H2,1H3,(H2,15,16,17,18,19)/t5-,6-/m0/s1
InChIKeyARWJUNLKPBTGQT-WDSKDSINSA-N
XLogP1.15
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide?
The IUPAC name of (2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide (CID 120616709) is (2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide is C[C@H]1C[C@@H](C(=O)Nc2n[nH]c(C(F)(F)F)n2)CCN1.
What is the InChIKey of (2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide?
The InChIKey is ARWJUNLKPBTGQT-WDSKDSINSA-N. The full InChI is InChI=1S/C10H14F3N5O/c1-5-4-6(2-3-14-5)7(19)15-9-16-8(17-18-9)10(11,12)13/h5-6,14H,2-4H2,1H3,(H2,15,16,17,18,19)/t5-,6-/m0/s1.
What are the key properties of (2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide?
(2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide has a molecular weight of 277.25 g/mol, XLogP of 1.15, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 120616709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).