N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C15H21F3N4O — CID 86772335

IUPACN-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCc1nnc2n1CC(NC(=O)C1CCCCC1C(F)(F)F)CC2
InChIInChI=1S/C15H21F3N4O/c1-9-20-21-13-7-6-10(8-22(9)13)19-14(23)11-4-2-3-5-12(11)15(16,17)18/h10-12H,2-8H2,1H3,(H,19,23)
InChIKeyPBUKHWZLJVFIGA-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.39
Rot. Bonds2

About N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 86772335) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID86772335
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC NameN-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCc1nnc2n1CC(NC(=O)C1CCCCC1C(F)(F)F)CC2
InChIInChI=1S/C15H21F3N4O/c1-9-20-21-13-7-6-10(8-22(9)13)19-14(23)11-4-2-3-5-12(11)15(16,17)18/h10-12H,2-8H2,1H3,(H,19,23)
InChIKeyPBUKHWZLJVFIGA-UHFFFAOYSA-N
XLogP2.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 86772335) is N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is Cc1nnc2n1CC(NC(=O)C1CCCCC1C(F)(F)F)CC2.
What is the InChIKey of N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is PBUKHWZLJVFIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-9-20-21-13-7-6-10(8-22(9)13)19-14(23)11-4-2-3-5-12(11)15(16,17)18/h10-12H,2-8H2,1H3,(H,19,23).
What are the key properties of N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 330.35 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 86772335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).