N-[(4S)-azepan-4-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C14H18F3N3O — CID 124938802

IUPACN-[(4S)-azepan-4-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)N[C@H]1CCCNCC1
InChIInChI=1S/C14H18F3N3O/c1-9-11(4-5-12(19-9)14(15,16)17)13(21)20-10-3-2-7-18-8-6-10/h4-5,10,18H,2-3,6-8H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyPXNCJHZCEJRQAF-JTQLQIEISA-N
MW301.31 g/mol
LogP2.28
Rot. Bonds2

About N-[(4S)-azepan-4-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[(4S)-azepan-4-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 124938802) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is N-[(4S)-azepan-4-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4S)-azepan-4-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID124938802
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC NameN-[(4S)-azepan-4-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)N[C@H]1CCCNCC1
InChIInChI=1S/C14H18F3N3O/c1-9-11(4-5-12(19-9)14(15,16)17)13(21)20-10-3-2-7-18-8-6-10/h4-5,10,18H,2-3,6-8H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyPXNCJHZCEJRQAF-JTQLQIEISA-N
XLogP2.28
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 31852499
N-[4-(hydroxymethyl)cyclooctyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 162582023
N-(4-hydroxycyclohexyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 134004658
2-methyl-N-(3-methylpiperidin-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 120557628
2-methyl-N-[(3S)-2-oxoazepan-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 6930830
2-methyl-N-[1-(5-methyl-1H-pyrazole-4-carbonyl)azepan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 110248413
2-chloro-N-cyclohexyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 171367592
N-(azepan-4-yl)-2,4-dimethylbenzamide
CID 105058394
3-methyl-N-piperidin-3-yl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;hydrochloride
CID 119428871
2-methyl-6-phenyl-N-piperidin-3-ylpyridine-3-carboxamide;dihydrochloride
CID 119426479
N-(azepan-4-yl)-2,3-dimethylbenzamide
CID 105060973
2-methyl-6-(piperidin-4-ylcarbamoyl)pyridine-3-carboxylic acid
CID 61403303

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-azepan-4-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(4S)-azepan-4-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 124938802) is N-[(4S)-azepan-4-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(4S)-azepan-4-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(4S)-azepan-4-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1nc(C(F)(F)F)ccc1C(=O)N[C@H]1CCCNCC1.
What is the InChIKey of N-[(4S)-azepan-4-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is PXNCJHZCEJRQAF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-9-11(4-5-12(19-9)14(15,16)17)13(21)20-10-3-2-7-18-8-6-10/h4-5,10,18H,2-3,6-8H2,1H3,(H,20,21)/t10-/m0/s1.
What are the key properties of N-[(4S)-azepan-4-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[(4S)-azepan-4-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 301.31 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-azepan-4-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 124938802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).