6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C16H15F4N3O3S — CID 135917897

IUPAC6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(Cc1cc(C(F)(F)F)ccc1F)CC2
InChIInChI=1S/C16H15F4N3O3S/c1-27(25,26)15-21-13-4-5-23(8-11(13)14(24)22-15)7-9-6-10(16(18,19)20)2-3-12(9)17/h2-3,6H,4-5,7-8H2,1H3,(H,21,22,24)
InChIKeyXPFUETJKFVAGOP-UHFFFAOYSA-N
MW405.37 g/mol
LogP1.89
Rot. Bonds3

About 6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917897) has the molecular formula C16H15F4N3O3S and a molecular weight of 405.37 g/mol. Its IUPAC name is 6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917897
Molecular FormulaC16H15F4N3O3S
Molecular Weight405.37 g/mol
Exact Mass405.08
IUPAC Name6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(Cc1cc(C(F)(F)F)ccc1F)CC2
InChIInChI=1S/C16H15F4N3O3S/c1-27(25,26)15-21-13-4-5-23(8-11(13)14(24)22-15)7-9-6-10(16(18,19)20)2-3-12(9)17/h2-3,6H,4-5,7-8H2,1H3,(H,21,22,24)
InChIKeyXPFUETJKFVAGOP-UHFFFAOYSA-N
XLogP1.89
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917890
2-(4-chlorophenyl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917904
6-[(2,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917297
6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917827
6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917737
6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942371
2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917829
7-[(2-fluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864654
6-[(3-bromo-4-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946409
6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946109
2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916557
6-[(5-methyl-1H-imidazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862601

Frequently Asked Questions

What is the IUPAC name of 6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917897) is 6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(Cc1cc(C(F)(F)F)ccc1F)CC2.
What is the InChIKey of 6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XPFUETJKFVAGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3O3S/c1-27(25,26)15-21-13-4-5-23(8-11(13)14(24)22-15)7-9-6-10(16(18,19)20)2-3-12(9)17/h2-3,6H,4-5,7-8H2,1H3,(H,21,22,24).
What are the key properties of 6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 405.37 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).