4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one

C26H26F4N2O3S — CID 157178114

IUPAC4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one
SMILESCC[C@@H](CC(=O)c1cc(=O)[nH]c(C(C)(C)c2ccc(OC)cc2)n1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C26H26F4N2O3S/c1-5-15(16-6-11-22(19(27)12-16)36-26(28,29)30)13-21(33)20-14-23(34)32-24(31-20)25(2,3)17-7-9-18(35-4)10-8-17/h6-12,14-15H,5,13H2,1-4H3,(H,31,32,34)/t15-/m0/s1
InChIKeyAOGHMTHKPCQAOU-HNNXBMFYSA-N
MW522.56 g/mol
LogP6.62
Rot. Bonds9

About 4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one

4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one (PubChem CID 157178114) has the molecular formula C26H26F4N2O3S and a molecular weight of 522.56 g/mol. Its IUPAC name is 4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one
PubChem CID157178114
Molecular FormulaC26H26F4N2O3S
Molecular Weight522.56 g/mol
Exact Mass522.16
IUPAC Name4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one
SMILESCC[C@@H](CC(=O)c1cc(=O)[nH]c(C(C)(C)c2ccc(OC)cc2)n1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C26H26F4N2O3S/c1-5-15(16-6-11-22(19(27)12-16)36-26(28,29)30)13-21(33)20-14-23(34)32-24(31-20)25(2,3)17-7-9-18(35-4)10-8-17/h6-12,14-15H,5,13H2,1-4H3,(H,31,32,34)/t15-/m0/s1
InChIKeyAOGHMTHKPCQAOU-HNNXBMFYSA-N
XLogP6.62
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136983074
N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982938
N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 137102401
N-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137126158
4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
CID 161350544
4-[(3S)-3-[4-(difluoromethyl)phenyl]pentanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one
CID 161301681
N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136983023
4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
CID 159008672
2-(dimethylamino)-4-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
CID 159514074
2-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentanoyl]-1H-pyrimidin-6-one
CID 159547261
N-[[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136983191
N-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137126254

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one (CID 157178114) is 4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one is CC[C@@H](CC(=O)c1cc(=O)[nH]c(C(C)(C)c2ccc(OC)cc2)n1)c1ccc(SC(F)(F)F)c(F)c1.
What is the InChIKey of 4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one?
The InChIKey is AOGHMTHKPCQAOU-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H26F4N2O3S/c1-5-15(16-6-11-22(19(27)12-16)36-26(28,29)30)13-21(33)20-14-23(34)32-24(31-20)25(2,3)17-7-9-18(35-4)10-8-17/h6-12,14-15H,5,13H2,1-4H3,(H,31,32,34)/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one?
4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one has a molecular weight of 522.56 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 157178114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).