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

C18H21F4N5O — CID 146676800

IUPAC6-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nnc(C(C)(C)c3ccc(C(F)(F)F)cc3F)n2C)N1
InChIInChI=1S/C18H21F4N5O/c1-9-23-13(8-14(28)24-9)15-25-26-16(27(15)4)17(2,3)11-6-5-10(7-12(11)19)18(20,21)22/h5-7,9,13,23H,8H2,1-4H3,(H,24,28)
InChIKeyGZJJUSHFZADICP-UHFFFAOYSA-N
MW399.39 g/mol
LogP2.80
Rot. Bonds3

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

6-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one (PubChem CID 146676800) has the molecular formula C18H21F4N5O and a molecular weight of 399.39 g/mol. Its IUPAC name is 6-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one
PubChem CID146676800
Molecular FormulaC18H21F4N5O
Molecular Weight399.39 g/mol
Exact Mass399.17
IUPAC Name6-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nnc(C(C)(C)c3ccc(C(F)(F)F)cc3F)n2C)N1
InChIInChI=1S/C18H21F4N5O/c1-9-23-13(8-14(28)24-9)15-25-26-16(27(15)4)17(2,3)11-6-5-10(7-12(11)19)18(20,21)22/h5-7,9,13,23H,8H2,1-4H3,(H,24,28)
InChIKeyGZJJUSHFZADICP-UHFFFAOYSA-N
XLogP2.80
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one?
The IUPAC name of 6-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one (CID 146676800) is 6-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 6-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one?
The canonical SMILES for 6-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one is CC1NC(=O)CC(c2nnc(C(C)(C)c3ccc(C(F)(F)F)cc3F)n2C)N1.
What is the InChIKey of 6-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one?
The InChIKey is GZJJUSHFZADICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4N5O/c1-9-23-13(8-14(28)24-9)15-25-26-16(27(15)4)17(2,3)11-6-5-10(7-12(11)19)18(20,21)22/h5-7,9,13,23H,8H2,1-4H3,(H,24,28).
What are the key properties of 6-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one?
6-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one has a molecular weight of 399.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 146676800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).