1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one

C25H20F6N2O4S — CID 157273047

About 1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one

1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one (PubChem CID 157273047) has the molecular formula C25H20F6N2O4S and a molecular weight of 558.50 g/mol. Its IUPAC name is 1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one
• PubChem CID: 157273047
• Molecular Formula: C25H20F6N2O4S
• Molecular Weight: 558.50 g/mol
• Exact Mass: 558.10
• IUPAC Name: 1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one
• SMILES: O=C(CCc1cc(-c2ccc(OC(F)(F)F)c(F)c2)ncn1)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H20F6N2O4S/c26-15-2-5-18(6-3-15)38(35,36)24-11-16(27)10-19(24)22(34)7-4-17-12-21(33-13-32-17)14-1-8-23(20(28)9-14)37-25(29,30)31/h1-3,5-6,8-9,12-13,16,19,24H,4,7,10-11H2/t16-,19+,24?/m1/s1
• InChIKey: RANSFCPCVNDDQO-OFYJWOHPSA-N
• XLogP: 5.41
• TPSA: 86.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.50
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one?

The IUPAC name of 1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one (CID 157273047) is 1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one.

What is the SMILES notation for 1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one?

The canonical SMILES for 1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one is O=C(CCc1cc(-c2ccc(OC(F)(F)F)c(F)c2)ncn1)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one?

The InChIKey is RANSFCPCVNDDQO-OFYJWOHPSA-N. The full InChI is InChI=1S/C25H20F6N2O4S/c26-15-2-5-18(6-3-15)38(35,36)24-11-16(27)10-19(24)22(34)7-4-17-12-21(33-13-32-17)14-1-8-23(20(28)9-14)37-25(29,30)31/h1-3,5-6,8-9,12-13,16,19,24H,4,7,10-11H2/t16-,19+,24?/m1/s1.

What are the key properties of 1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one?

1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 558.50 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 157273047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).