cis-(1S,2R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C15H17F3N4O — CID 94035247

IUPACcis-(1S,2R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1nnc2ccccn12)[C@H]1CCCC[C@H]1C(F)(F)F
InChIInChI=1S/C15H17F3N4O/c16-15(17,18)11-6-2-1-5-10(11)14(23)19-9-13-21-20-12-7-3-4-8-22(12)13/h3-4,7-8,10-11H,1-2,5-6,9H2,(H,19,23)/t10-,11+/m0/s1
InChIKeyWSIWXFJPRBAOIH-WDEREUQCSA-N
MW326.32 g/mol
LogP2.71
Rot. Bonds3

About cis-(1S,2R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

cis-(1S,2R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 94035247) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is cis-(1S,2R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID94035247
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Namecis-(1S,2R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1nnc2ccccn12)[C@H]1CCCC[C@H]1C(F)(F)F
InChIInChI=1S/C15H17F3N4O/c16-15(17,18)11-6-2-1-5-10(11)14(23)19-9-13-21-20-12-7-3-4-8-22(12)13/h3-4,7-8,10-11H,1-2,5-6,9H2,(H,19,23)/t10-,11+/m0/s1
InChIKeyWSIWXFJPRBAOIH-WDEREUQCSA-N
XLogP2.71
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 64823445
2-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 42917710
cis-(1S,2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 93365838
trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 39761234
(2R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide;dihydrochloride
CID 119833084
N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 60717518
2-cyclohexyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 39761250
methyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 91765217
3-amino-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopentane-1-carboxamide;dihydrochloride
CID 119833088
2-amino-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide
CID 64824029
2-amino-2-cyclopropyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 61273646
2-methyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]cyclopropane-1-carboxamide
CID 46448936

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 94035247) is cis-(1S,2R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(NCc1nnc2ccccn12)[C@H]1CCCC[C@H]1C(F)(F)F.
What is the InChIKey of cis-(1S,2R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is WSIWXFJPRBAOIH-WDEREUQCSA-N. The full InChI is InChI=1S/C15H17F3N4O/c16-15(17,18)11-6-2-1-5-10(11)14(23)19-9-13-21-20-12-7-3-4-8-22(12)13/h3-4,7-8,10-11H,1-2,5-6,9H2,(H,19,23)/t10-,11+/m0/s1.
What are the key properties of cis-(1S,2R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
cis-(1S,2R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 326.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 94035247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).