1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one

C25H23F5N4O3S — CID 147190631

About 1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one

1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (PubChem CID 147190631) has the molecular formula C25H23F5N4O3S and a molecular weight of 554.54 g/mol. Its IUPAC name is 1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
• PubChem CID: 147190631
• Molecular Formula: C25H23F5N4O3S
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.14
• IUPAC Name: 1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
• SMILES: C[C@H]1CCC[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H23F5N4O3S/c1-15-3-2-4-22(34(15)38(36,37)19-8-6-18(26)7-9-19)23(35)10-5-16-11-21(31-14-20(16)27)17-12-32-24(33-13-17)25(28,29)30/h6-9,11-15,22H,2-5,10H2,1H3/t15-,22-/m0/s1
• InChIKey: CBJJOCXTHWQRQK-NYHFZMIOSA-N
• XLogP: 4.97
• TPSA: 93.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

The IUPAC name of 1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (CID 147190631) is 1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

The canonical SMILES for 1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one is C[C@H]1CCC[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

The InChIKey is CBJJOCXTHWQRQK-NYHFZMIOSA-N. The full InChI is InChI=1S/C25H23F5N4O3S/c1-15-3-2-4-22(34(15)38(36,37)19-8-6-18(26)7-9-19)23(35)10-5-16-11-21(31-14-20(16)27)17-12-32-24(33-13-17)25(28,29)30/h6-9,11-15,22H,2-5,10H2,1H3/t15-,22-/m0/s1.

What are the key properties of 1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one has a molecular weight of 554.54 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one is sourced from PubChem (CID 147190631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).