N-(4-methylpent-1-yn-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide

C13H13F3N2O — CID 114202428

IUPACN-(4-methylpent-1-yn-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESC#CC(NC(=O)c1ccc(C(F)(F)F)nc1)C(C)C
InChIInChI=1S/C13H13F3N2O/c1-4-10(8(2)3)18-12(19)9-5-6-11(17-7-9)13(14,15)16/h1,5-8,10H,2-3H3,(H,18,19)
InChIKeyBISMATXIJOMNLY-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.49
Rot. Bonds3

About N-(4-methylpent-1-yn-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide

N-(4-methylpent-1-yn-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 114202428) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is N-(4-methylpent-1-yn-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-methylpent-1-yn-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID114202428
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC NameN-(4-methylpent-1-yn-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESC#CC(NC(=O)c1ccc(C(F)(F)F)nc1)C(C)C
InChIInChI=1S/C13H13F3N2O/c1-4-10(8(2)3)18-12(19)9-5-6-11(17-7-9)13(14,15)16/h1,5-8,10H,2-3H3,(H,18,19)
InChIKeyBISMATXIJOMNLY-UHFFFAOYSA-N
XLogP2.49
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(propan-2-ylcarbamoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 131941411
N-[(2R)-1-aminopropan-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 104872787
N-[(2S,3S)-3-methylpentan-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 94663314
N-(1-hydroxybutan-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 43424634
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 103725771
N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 129417786
N-(1-aminobutan-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 65193836
2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
CID 59943629
3-hydroxy-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 43638815
(2R)-3-hydroxy-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 80749875
6-(trifluoromethyl)pyridine-3-carbohydrazide;dihydrochloride
CID 175168012
2-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 62676946

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpent-1-yn-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-(4-methylpent-1-yn-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 114202428) is N-(4-methylpent-1-yn-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(4-methylpent-1-yn-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-(4-methylpent-1-yn-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide is C#CC(NC(=O)c1ccc(C(F)(F)F)nc1)C(C)C.
What is the InChIKey of N-(4-methylpent-1-yn-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is BISMATXIJOMNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-4-10(8(2)3)18-12(19)9-5-6-11(17-7-9)13(14,15)16/h1,5-8,10H,2-3H3,(H,18,19).
What are the key properties of N-(4-methylpent-1-yn-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
N-(4-methylpent-1-yn-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 270.25 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpent-1-yn-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 114202428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).