4-[(6R)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydropyrrolo[1,2-c]triazol-3-yl]-2-methyl-1H-pyrimidin-6-one

C18H15F4N5O — CID 137029193

IUPAC4-[(6R)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydropyrrolo[1,2-c]triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2nnn3c2CC[C@]3(C)c2ccc(C(F)(F)F)cc2F)cc(=O)[nH]1
InChIInChI=1S/C18H15F4N5O/c1-9-23-13(8-15(28)24-9)16-14-5-6-17(2,27(14)26-25-16)11-4-3-10(7-12(11)19)18(20,21)22/h3-4,7-8H,5-6H2,1-2H3,(H,23,24,28)/t17-/m1/s1
InChIKeyIBFYZQNTKSBWEN-QGZVFWFLSA-N
MW393.34 g/mol
LogP3.20
Rot. Bonds2

About 4-[(6R)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydropyrrolo[1,2-c]triazol-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[(6R)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydropyrrolo[1,2-c]triazol-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137029193) has the molecular formula C18H15F4N5O and a molecular weight of 393.34 g/mol. Its IUPAC name is 4-[(6R)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydropyrrolo[1,2-c]triazol-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(6R)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydropyrrolo[1,2-c]triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137029193
Molecular FormulaC18H15F4N5O
Molecular Weight393.34 g/mol
Exact Mass393.12
IUPAC Name4-[(6R)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydropyrrolo[1,2-c]triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2nnn3c2CC[C@]3(C)c2ccc(C(F)(F)F)cc2F)cc(=O)[nH]1
InChIInChI=1S/C18H15F4N5O/c1-9-23-13(8-15(28)24-9)16-14-5-6-17(2,27(14)26-25-16)11-4-3-10(7-12(11)19)18(20,21)22/h3-4,7-8H,5-6H2,1-2H3,(H,23,24,28)/t17-/m1/s1
InChIKeyIBFYZQNTKSBWEN-QGZVFWFLSA-N
XLogP3.20
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1H-pyrimidin-6-one
CID 137029175
4-[7-ethyl-7-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029163
2-methyl-4-[(7R)-7-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-1H-pyrimidin-6-one
CID 137029255
4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclobutyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026644
2-methyl-6-[(7S)-7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1,3-diazinan-4-one
CID 146676805
4-[5-butyl-1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029182
2-methyl-4-[4-[(1R)-1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137026692
4-(4-tert-butylphenyl)-2-methyl-1H-pyrimidin-6-one
CID 135619683
N-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982645
N'-methyl-N-[(Z)-1-[7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-3-oxoprop-1-enyl]ethanimidamide
CID 166695919
2-methyl-4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]-1H-pyrimidin-6-one
CID 137095323
2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one
CID 137026626

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydropyrrolo[1,2-c]triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(6R)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydropyrrolo[1,2-c]triazol-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 137029193) is 4-[(6R)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydropyrrolo[1,2-c]triazol-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(6R)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydropyrrolo[1,2-c]triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(6R)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydropyrrolo[1,2-c]triazol-3-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(-c2nnn3c2CC[C@]3(C)c2ccc(C(F)(F)F)cc2F)cc(=O)[nH]1.
What is the InChIKey of 4-[(6R)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydropyrrolo[1,2-c]triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is IBFYZQNTKSBWEN-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H15F4N5O/c1-9-23-13(8-15(28)24-9)16-14-5-6-17(2,27(14)26-25-16)11-4-3-10(7-12(11)19)18(20,21)22/h3-4,7-8H,5-6H2,1-2H3,(H,23,24,28)/t17-/m1/s1.
What are the key properties of 4-[(6R)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydropyrrolo[1,2-c]triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[(6R)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydropyrrolo[1,2-c]triazol-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 393.34 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydropyrrolo[1,2-c]triazol-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137029193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).