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

C24H24F5N3O3S — CID 158342543

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

1-[(2S)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one (PubChem CID 158342543) has the molecular formula C24H24F5N3O3S and a molecular weight of 529.53 g/mol. Its IUPAC name is 1-[(2S)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one
• PubChem CID: 158342543
• Molecular Formula: C24H24F5N3O3S
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.15
• IUPAC Name: 1-[(2S)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-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]1CC(F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H24F5N3O3S/c25-17-5-8-20(9-6-17)36(34,35)32-13-18(26)11-22(32)23(33)10-7-19-12-21(31-14-30-19)15-1-3-16(4-2-15)24(27,28)29/h1,5-6,8-9,12,14,16,18,22H,2-4,7,10-11,13H2/t16?,18?,22-/m0/s1
• InChIKey: SACGMMKUGXKRMN-QRFVXNFXSA-N
• XLogP: 4.66
• TPSA: 80.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one (CID 158342543) is 1-[(2S)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one.

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

The canonical SMILES for 1-[(2S)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-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]1CC(F)CN1S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is SACGMMKUGXKRMN-QRFVXNFXSA-N. The full InChI is InChI=1S/C24H24F5N3O3S/c25-17-5-8-20(9-6-17)36(34,35)32-13-18(26)11-22(32)23(33)10-7-19-12-21(31-14-30-19)15-1-3-16(4-2-15)24(27,28)29/h1,5-6,8-9,12,14,16,18,22H,2-4,7,10-11,13H2/t16?,18?,22-/m0/s1.

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

1-[(2S)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one has a molecular weight of 529.53 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 158342543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).