6-[1-[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one

C16H16F5N5O — CID 146676774

IUPAC6-[1-[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2cn(C(C)c3cc(F)c(C(F)(F)F)cc3F)nn2)N1
InChIInChI=1S/C16H16F5N5O/c1-7(9-3-12(18)10(4-11(9)17)16(19,20)21)26-6-14(24-25-26)13-5-15(27)23-8(2)22-13/h3-4,6-8,13,22H,5H2,1-2H3,(H,23,27)
InChIKeyPRPDQEUWHBAOLI-UHFFFAOYSA-N
MW389.33 g/mol
LogP2.68
Rot. Bonds3

About 6-[1-[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one

6-[1-[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one (PubChem CID 146676774) has the molecular formula C16H16F5N5O and a molecular weight of 389.33 g/mol. Its IUPAC name is 6-[1-[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[1-[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one
PubChem CID146676774
Molecular FormulaC16H16F5N5O
Molecular Weight389.33 g/mol
Exact Mass389.13
IUPAC Name6-[1-[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2cn(C(C)c3cc(F)c(C(F)(F)F)cc3F)nn2)N1
InChIInChI=1S/C16H16F5N5O/c1-7(9-3-12(18)10(4-11(9)17)16(19,20)21)26-6-14(24-25-26)13-5-15(27)23-8(2)22-13/h3-4,6-8,13,22H,5H2,1-2H3,(H,23,27)
InChIKeyPRPDQEUWHBAOLI-UHFFFAOYSA-N
XLogP2.68
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[1-[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one 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

US10195201, Example 14
CID 138403700
US10195201, Example 16
CID 138403701
US10195201, Example 20
CID 138403703
US10195201, Example 21
CID 138403704
US10358435, Example 9
CID 146676770
US10358435, Example 15
CID 146676771
US10358435, Example 21
CID 146676773
US10358435, Example 27
CID 146676775
US10358435, Example 31
CID 146676777
US10358435, Example 35
CID 146676781
US10358435, Example 37
CID 146676783
US10358435, Example 39
CID 146676784

Frequently Asked Questions

What is the IUPAC name of 6-[1-[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one?
The IUPAC name of 6-[1-[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one (CID 146676774) is 6-[1-[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 6-[1-[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one?
The canonical SMILES for 6-[1-[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one is CC1NC(=O)CC(c2cn(C(C)c3cc(F)c(C(F)(F)F)cc3F)nn2)N1.
What is the InChIKey of 6-[1-[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one?
The InChIKey is PRPDQEUWHBAOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F5N5O/c1-7(9-3-12(18)10(4-11(9)17)16(19,20)21)26-6-14(24-25-26)13-5-15(27)23-8(2)22-13/h3-4,6-8,13,22H,5H2,1-2H3,(H,23,27).
What are the key properties of 6-[1-[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one?
6-[1-[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one has a molecular weight of 389.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 146676774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).