4-[(3R)-4-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one

C23H21F3N2O2S — CID 146911580

IUPAC4-[(3R)-4-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
SMILESCC(C)[C@@H](CC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C23H21F3N2O2S/c1-14(2)18(15-8-10-17(11-9-15)31-23(24,25)26)12-20(29)19-13-21(30)28-22(27-19)16-6-4-3-5-7-16/h3-11,13-14,18H,12H2,1-2H3,(H,27,28,30)/t18-/m1/s1
InChIKeyABKINQNAKOLXOV-GOSISDBHSA-N
MW446.49 g/mol
LogP6.06
Rot. Bonds7

About 4-[(3R)-4-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one

4-[(3R)-4-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one (PubChem CID 146911580) has the molecular formula C23H21F3N2O2S and a molecular weight of 446.49 g/mol. Its IUPAC name is 4-[(3R)-4-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-4-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
PubChem CID146911580
Molecular FormulaC23H21F3N2O2S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name4-[(3R)-4-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
SMILESCC(C)[C@@H](CC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C23H21F3N2O2S/c1-14(2)18(15-8-10-17(11-9-15)31-23(24,25)26)12-20(29)19-13-21(30)28-22(27-19)16-6-4-3-5-7-16/h3-11,13-14,18H,12H2,1-2H3,(H,27,28,30)/t18-/m1/s1
InChIKeyABKINQNAKOLXOV-GOSISDBHSA-N
XLogP6.06
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-4-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one (CID 146911580) is 4-[(3R)-4-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-4-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-4-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one is CC(C)[C@@H](CC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 4-[(3R)-4-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one?
The InChIKey is ABKINQNAKOLXOV-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21F3N2O2S/c1-14(2)18(15-8-10-17(11-9-15)31-23(24,25)26)12-20(29)19-13-21(30)28-22(27-19)16-6-4-3-5-7-16/h3-11,13-14,18H,12H2,1-2H3,(H,27,28,30)/t18-/m1/s1.
What are the key properties of 4-[(3R)-4-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one?
4-[(3R)-4-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 446.49 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-4-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 146911580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).