7-[4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

C17H16F3N5O3 — CID 166373623

IUPAC7-[4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESO=C1NCC2(CCN(C(=O)c3ccc(Cn4cnc(C(F)(F)F)n4)cc3)C2)O1
InChIInChI=1S/C17H16F3N5O3/c18-17(19,20)14-22-10-25(23-14)7-11-1-3-12(4-2-11)13(26)24-6-5-16(9-24)8-21-15(27)28-16/h1-4,10H,5-9H2,(H,21,27)
InChIKeyWQHWLFLBOMMKBZ-UHFFFAOYSA-N
MW395.34 g/mol
LogP1.67
Rot. Bonds3

About 7-[4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

7-[4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 166373623) has the molecular formula C17H16F3N5O3 and a molecular weight of 395.34 g/mol. Its IUPAC name is 7-[4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name7-[4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
PubChem CID166373623
Molecular FormulaC17H16F3N5O3
Molecular Weight395.34 g/mol
Exact Mass395.12
IUPAC Name7-[4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESO=C1NCC2(CCN(C(=O)c3ccc(Cn4cnc(C(F)(F)F)n4)cc3)C2)O1
InChIInChI=1S/C17H16F3N5O3/c18-17(19,20)14-22-10-25(23-14)7-11-1-3-12(4-2-11)13(26)24-6-5-16(9-24)8-21-15(27)28-16/h1-4,10H,5-9H2,(H,21,27)
InChIKeyWQHWLFLBOMMKBZ-UHFFFAOYSA-N
XLogP1.67
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one 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 7-[4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of 7-[4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 166373623) is 7-[4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for 7-[4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for 7-[4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is O=C1NCC2(CCN(C(=O)c3ccc(Cn4cnc(C(F)(F)F)n4)cc3)C2)O1.
What is the InChIKey of 7-[4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is WQHWLFLBOMMKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3/c18-17(19,20)14-22-10-25(23-14)7-11-1-3-12(4-2-11)13(26)24-6-5-16(9-24)8-21-15(27)28-16/h1-4,10H,5-9H2,(H,21,27).
What are the key properties of 7-[4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
7-[4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 395.34 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 166373623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).