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

C14H21F3N4O — CID 136519994

IUPACN-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxepan-4-amine
SMILESFC(F)(F)C1CCCn2c(CNC3CCCOCC3)nnc21
InChIInChI=1S/C14H21F3N4O/c15-14(16,17)11-4-1-6-21-12(19-20-13(11)21)9-18-10-3-2-7-22-8-5-10/h10-11,18H,1-9H2
InChIKeyYVBYBXVYOFWQOQ-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.38
Rot. Bonds3

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

N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxepan-4-amine (PubChem CID 136519994) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxepan-4-amine.

Molecular Properties

Compound NameN-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxepan-4-amine
PubChem CID136519994
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC NameN-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxepan-4-amine
SMILESFC(F)(F)C1CCCn2c(CNC3CCCOCC3)nnc21
InChIInChI=1S/C14H21F3N4O/c15-14(16,17)11-4-1-6-21-12(19-20-13(11)21)9-18-10-3-2-7-22-8-5-10/h10-11,18H,1-9H2
InChIKeyYVBYBXVYOFWQOQ-UHFFFAOYSA-N
XLogP2.38
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxepan-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxepan-4-amine?
The IUPAC name of N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxepan-4-amine (CID 136519994) is N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxepan-4-amine.
What is the SMILES notation for N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxepan-4-amine?
The canonical SMILES for N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxepan-4-amine is FC(F)(F)C1CCCn2c(CNC3CCCOCC3)nnc21.
What is the InChIKey of N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxepan-4-amine?
The InChIKey is YVBYBXVYOFWQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O/c15-14(16,17)11-4-1-6-21-12(19-20-13(11)21)9-18-10-3-2-7-22-8-5-10/h10-11,18H,1-9H2.
What are the key properties of N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxepan-4-amine?
N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxepan-4-amine has a molecular weight of 318.34 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxepan-4-amine is sourced from PubChem (CID 136519994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).