6-methyl-4-(trifluoromethyl)-2-(2,6,6-trimethyl-1,4-oxazepan-4-yl)pyridine-3-carbonitrile

C16H20F3N3O — CID 166271407

IUPAC6-methyl-4-(trifluoromethyl)-2-(2,6,6-trimethyl-1,4-oxazepan-4-yl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(N2CC(C)OCC(C)(C)C2)n1
InChIInChI=1S/C16H20F3N3O/c1-10-5-13(16(17,18)19)12(6-20)14(21-10)22-7-11(2)23-9-15(3,4)8-22/h5,11H,7-9H2,1-4H3
InChIKeyCAXVLWMGOGFNKL-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.53
Rot. Bonds1

About 6-methyl-4-(trifluoromethyl)-2-(2,6,6-trimethyl-1,4-oxazepan-4-yl)pyridine-3-carbonitrile

6-methyl-4-(trifluoromethyl)-2-(2,6,6-trimethyl-1,4-oxazepan-4-yl)pyridine-3-carbonitrile (PubChem CID 166271407) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is 6-methyl-4-(trifluoromethyl)-2-(2,6,6-trimethyl-1,4-oxazepan-4-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-(trifluoromethyl)-2-(2,6,6-trimethyl-1,4-oxazepan-4-yl)pyridine-3-carbonitrile
PubChem CID166271407
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC Name6-methyl-4-(trifluoromethyl)-2-(2,6,6-trimethyl-1,4-oxazepan-4-yl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(N2CC(C)OCC(C)(C)C2)n1
InChIInChI=1S/C16H20F3N3O/c1-10-5-13(16(17,18)19)12(6-20)14(21-10)22-7-11(2)23-9-15(3,4)8-22/h5,11H,7-9H2,1-4H3
InChIKeyCAXVLWMGOGFNKL-UHFFFAOYSA-N
XLogP3.53
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-methyl-4-(trifluoromethyl)-2-(2,6,6-trimethyl-1,4-oxazepan-4-yl)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,6-dimethylmorpholin-4-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 60658562
(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
CID 171783019
1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
CID 175589738
6-methyl-4-(trifluoromethyl)pyridine-2,3-dicarbonitrile
CID 43829356
2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 171783031
3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-thiolate
CID 7063940
2-amino-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 162577106
2-bromo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 170598975
2,6-dimethyl-4-(2,2,6-trimethylmorpholin-4-yl)pyridine-3-carbonitrile
CID 81042170
3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 75176105
(3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064101
2,4-bis[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 166243508

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(trifluoromethyl)-2-(2,6,6-trimethyl-1,4-oxazepan-4-yl)pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-4-(trifluoromethyl)-2-(2,6,6-trimethyl-1,4-oxazepan-4-yl)pyridine-3-carbonitrile (CID 166271407) is 6-methyl-4-(trifluoromethyl)-2-(2,6,6-trimethyl-1,4-oxazepan-4-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-4-(trifluoromethyl)-2-(2,6,6-trimethyl-1,4-oxazepan-4-yl)pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-4-(trifluoromethyl)-2-(2,6,6-trimethyl-1,4-oxazepan-4-yl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)c(C#N)c(N2CC(C)OCC(C)(C)C2)n1.
What is the InChIKey of 6-methyl-4-(trifluoromethyl)-2-(2,6,6-trimethyl-1,4-oxazepan-4-yl)pyridine-3-carbonitrile?
The InChIKey is CAXVLWMGOGFNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-10-5-13(16(17,18)19)12(6-20)14(21-10)22-7-11(2)23-9-15(3,4)8-22/h5,11H,7-9H2,1-4H3.
What are the key properties of 6-methyl-4-(trifluoromethyl)-2-(2,6,6-trimethyl-1,4-oxazepan-4-yl)pyridine-3-carbonitrile?
6-methyl-4-(trifluoromethyl)-2-(2,6,6-trimethyl-1,4-oxazepan-4-yl)pyridine-3-carbonitrile has a molecular weight of 327.35 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(trifluoromethyl)-2-(2,6,6-trimethyl-1,4-oxazepan-4-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 166271407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).