3-[2-benzylsulfanyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

C31H27F4N3O3S2 — CID 159480886

About 3-[2-benzylsulfanyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

3-[2-benzylsulfanyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (PubChem CID 159480886) has the molecular formula C31H27F4N3O3S2 and a molecular weight of 629.70 g/mol. Its IUPAC name is 3-[2-benzylsulfanyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[2-benzylsulfanyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
• PubChem CID: 159480886
• Molecular Formula: C31H27F4N3O3S2
• Molecular Weight: 629.70 g/mol
• Exact Mass: 629.14
• IUPAC Name: 3-[2-benzylsulfanyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
• SMILES: O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)nc(SCc2ccccc2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C31H27F4N3O3S2/c32-24-12-15-26(16-13-24)43(40,41)38-18-4-7-28(38)29(39)17-14-25-19-27(22-8-10-23(11-9-22)31(33,34)35)37-30(36-25)42-20-21-5-2-1-3-6-21/h1-3,5-6,8-13,15-16,19,28H,4,7,14,17-18,20H2/t28-/m0/s1
• InChIKey: LWZJAJWUGPCMCA-NDEPHWFRSA-N
• XLogP: 6.95
• TPSA: 80.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.70
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-benzylsulfanyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

The IUPAC name of 3-[2-benzylsulfanyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (CID 159480886) is 3-[2-benzylsulfanyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

What is the SMILES notation for 3-[2-benzylsulfanyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

The canonical SMILES for 3-[2-benzylsulfanyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)nc(SCc2ccccc2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-[2-benzylsulfanyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

The InChIKey is LWZJAJWUGPCMCA-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H27F4N3O3S2/c32-24-12-15-26(16-13-24)43(40,41)38-18-4-7-28(38)29(39)17-14-25-19-27(22-8-10-23(11-9-22)31(33,34)35)37-30(36-25)42-20-21-5-2-1-3-6-21/h1-3,5-6,8-13,15-16,19,28H,4,7,14,17-18,20H2/t28-/m0/s1.

What are the key properties of 3-[2-benzylsulfanyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

3-[2-benzylsulfanyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one has a molecular weight of 629.70 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-benzylsulfanyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 159480886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).