4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide

C13H16F3N3O — CID 43138481

IUPAC4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(N2CCCNCC2)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)11-8-9(2-3-10(11)12(17)20)19-6-1-4-18-5-7-19/h2-3,8,18H,1,4-7H2,(H2,17,20)
InChIKeyQUIAQRQXPLFUCH-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.60
Rot. Bonds2

About 4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide

4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide (PubChem CID 43138481) has the molecular formula C13H16F3N3O and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide
PubChem CID43138481
Molecular FormulaC13H16F3N3O
Molecular Weight287.28 g/mol
Exact Mass287.12
IUPAC Name4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(N2CCCNCC2)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)11-8-9(2-3-10(11)12(17)20)19-6-1-4-18-5-7-19/h2-3,8,18H,1,4-7H2,(H2,17,20)
InChIKeyQUIAQRQXPLFUCH-UHFFFAOYSA-N
XLogP1.60
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide 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 4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide (CID 43138481) is 4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide is NC(=O)c1ccc(N2CCCNCC2)cc1C(F)(F)F.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is QUIAQRQXPLFUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c14-13(15,16)11-8-9(2-3-10(11)12(17)20)19-6-1-4-18-5-7-19/h2-3,8,18H,1,4-7H2,(H2,17,20).
What are the key properties of 4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide?
4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 287.28 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 43138481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).