6-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one

C18H19F4N5O — CID 146676785

IUPAC6-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2cn(C(c3ccc(C(F)(F)F)cc3F)C3CC3)nn2)N1
InChIInChI=1S/C18H19F4N5O/c1-9-23-14(7-16(28)24-9)15-8-27(26-25-15)17(10-2-3-10)12-5-4-11(6-13(12)19)18(20,21)22/h4-6,8-10,14,17,23H,2-3,7H2,1H3,(H,24,28)
InChIKeyUSDPMAIJVOBGAR-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.93
Rot. Bonds4

About 6-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one

6-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one (PubChem CID 146676785) has the molecular formula C18H19F4N5O and a molecular weight of 397.38 g/mol. Its IUPAC name is 6-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one
PubChem CID146676785
Molecular FormulaC18H19F4N5O
Molecular Weight397.38 g/mol
Exact Mass397.15
IUPAC Name6-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2cn(C(c3ccc(C(F)(F)F)cc3F)C3CC3)nn2)N1
InChIInChI=1S/C18H19F4N5O/c1-9-23-14(7-16(28)24-9)15-8-27(26-25-15)17(10-2-3-10)12-5-4-11(6-13(12)19)18(20,21)22/h4-6,8-10,14,17,23H,2-3,7H2,1H3,(H,24,28)
InChIKeyUSDPMAIJVOBGAR-UHFFFAOYSA-N
XLogP2.93
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one?
The IUPAC name of 6-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one (CID 146676785) is 6-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 6-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one?
The canonical SMILES for 6-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one is CC1NC(=O)CC(c2cn(C(c3ccc(C(F)(F)F)cc3F)C3CC3)nn2)N1.
What is the InChIKey of 6-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one?
The InChIKey is USDPMAIJVOBGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N5O/c1-9-23-14(7-16(28)24-9)15-8-27(26-25-15)17(10-2-3-10)12-5-4-11(6-13(12)19)18(20,21)22/h4-6,8-10,14,17,23H,2-3,7H2,1H3,(H,24,28).
What are the key properties of 6-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one?
6-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one has a molecular weight of 397.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 146676785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).