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

C25H25F5N2O3S — CID 161114364

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

1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one (PubChem CID 161114364) has the molecular formula C25H25F5N2O3S and a molecular weight of 528.54 g/mol. Its IUPAC name is 1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one
• PubChem CID: 161114364
• Molecular Formula: C25H25F5N2O3S
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.15
• IUPAC Name: 1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one
• SMILES: O=C(CCc1cc(C2=CCC(C(F)(F)F)CC2)ncn1)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H25F5N2O3S/c26-17-5-8-20(9-6-17)36(34,35)24-12-18(27)11-21(24)23(33)10-7-19-13-22(32-14-31-19)15-1-3-16(4-2-15)25(28,29)30/h1,5-6,8-9,13-14,16,18,21,24H,2-4,7,10-12H2/t16?,18-,21+,24?/m1/s1
• InChIKey: AUICXGFLLDNEBS-YSUGTFNXSA-N
• XLogP: 5.45
• TPSA: 76.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one (CID 161114364) is 1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one.

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

The canonical SMILES for 1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one is O=C(CCc1cc(C2=CCC(C(F)(F)F)CC2)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-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one?

The InChIKey is AUICXGFLLDNEBS-YSUGTFNXSA-N. The full InChI is InChI=1S/C25H25F5N2O3S/c26-17-5-8-20(9-6-17)36(34,35)24-12-18(27)11-21(24)23(33)10-7-19-13-22(32-14-31-19)15-1-3-16(4-2-15)25(28,29)30/h1,5-6,8-9,13-14,16,18,21,24H,2-4,7,10-12H2/t16?,18-,21+,24?/m1/s1.

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

1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one has a molecular weight of 528.54 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 161114364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).