3-(2-methylpropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazepane

C15H22F3N3 — CID 82794456

IUPAC3-(2-methylpropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazepane
SMILESCC(C)CC1CN(c2ccc(C(F)(F)F)nc2)CCCN1
InChIInChI=1S/C15H22F3N3/c1-11(2)8-12-10-21(7-3-6-19-12)13-4-5-14(20-9-13)15(16,17)18/h4-5,9,11-12,19H,3,6-8,10H2,1-2H3
InChIKeyFEQGXHOWEQFJAI-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.31
Rot. Bonds3

About 3-(2-methylpropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazepane

3-(2-methylpropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazepane (PubChem CID 82794456) has the molecular formula C15H22F3N3 and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazepane
PubChem CID82794456
Molecular FormulaC15H22F3N3
Molecular Weight301.36 g/mol
Exact Mass301.18
IUPAC Name3-(2-methylpropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazepane
SMILESCC(C)CC1CN(c2ccc(C(F)(F)F)nc2)CCCN1
InChIInChI=1S/C15H22F3N3/c1-11(2)8-12-10-21(7-3-6-19-12)13-4-5-14(20-9-13)15(16,17)18/h4-5,9,11-12,19H,3,6-8,10H2,1-2H3
InChIKeyFEQGXHOWEQFJAI-UHFFFAOYSA-N
XLogP3.31
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-methylpropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazepane 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 3-(2-methylpropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazepane?
The IUPAC name of 3-(2-methylpropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazepane (CID 82794456) is 3-(2-methylpropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 3-(2-methylpropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazepane?
The canonical SMILES for 3-(2-methylpropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazepane is CC(C)CC1CN(c2ccc(C(F)(F)F)nc2)CCCN1.
What is the InChIKey of 3-(2-methylpropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazepane?
The InChIKey is FEQGXHOWEQFJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3/c1-11(2)8-12-10-21(7-3-6-19-12)13-4-5-14(20-9-13)15(16,17)18/h4-5,9,11-12,19H,3,6-8,10H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazepane?
3-(2-methylpropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazepane has a molecular weight of 301.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 82794456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).