5-chloro-1-(4-ethylsulfonyl-2-fluorophenyl)-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydropyridin-2-one

C23H23ClF4N4O4S — CID 123429810

About 5-chloro-1-(4-ethylsulfonyl-2-fluorophenyl)-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydropyridin-2-one

5-chloro-1-(4-ethylsulfonyl-2-fluorophenyl)-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydropyridin-2-one (PubChem CID 123429810) has the molecular formula C23H23ClF4N4O4S and a molecular weight of 562.97 g/mol. Its IUPAC name is 5-chloro-1-(4-ethylsulfonyl-2-fluorophenyl)-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydropyridin-2-one.

Molecular Properties

• Compound Name: 5-chloro-1-(4-ethylsulfonyl-2-fluorophenyl)-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydropyridin-2-one
• PubChem CID: 123429810
• Molecular Formula: C23H23ClF4N4O4S
• Molecular Weight: 562.97 g/mol
• Exact Mass: 562.11
• IUPAC Name: 5-chloro-1-(4-ethylsulfonyl-2-fluorophenyl)-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydropyridin-2-one
• SMILES: CCS(=O)(=O)c1ccc(N2C=C(Cl)C(OC3CCN(c4ncc(C(F)(F)F)cn4)CC3)CC2=O)c(F)c1
• InChI: InChI=1S/C23H23ClF4N4O4S/c1-2-37(34,35)16-3-4-19(18(25)9-16)32-13-17(24)20(10-21(32)33)36-15-5-7-31(8-6-15)22-29-11-14(12-30-22)23(26,27)28/h3-4,9,11-13,15,20H,2,5-8,10H2,1H3
• InChIKey: LZLYPHURWDCJRV-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.97
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-ethylsulfonyl-2-fluorophenyl)-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydropyridin-2-one?

The IUPAC name of 5-chloro-1-(4-ethylsulfonyl-2-fluorophenyl)-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydropyridin-2-one (CID 123429810) is 5-chloro-1-(4-ethylsulfonyl-2-fluorophenyl)-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydropyridin-2-one.

What is the SMILES notation for 5-chloro-1-(4-ethylsulfonyl-2-fluorophenyl)-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydropyridin-2-one?

The canonical SMILES for 5-chloro-1-(4-ethylsulfonyl-2-fluorophenyl)-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydropyridin-2-one is CCS(=O)(=O)c1ccc(N2C=C(Cl)C(OC3CCN(c4ncc(C(F)(F)F)cn4)CC3)CC2=O)c(F)c1.

What is the InChIKey of 5-chloro-1-(4-ethylsulfonyl-2-fluorophenyl)-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydropyridin-2-one?

The InChIKey is LZLYPHURWDCJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF4N4O4S/c1-2-37(34,35)16-3-4-19(18(25)9-16)32-13-17(24)20(10-21(32)33)36-15-5-7-31(8-6-15)22-29-11-14(12-30-22)23(26,27)28/h3-4,9,11-13,15,20H,2,5-8,10H2,1H3.

What are the key properties of 5-chloro-1-(4-ethylsulfonyl-2-fluorophenyl)-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydropyridin-2-one?

5-chloro-1-(4-ethylsulfonyl-2-fluorophenyl)-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydropyridin-2-one has a molecular weight of 562.97 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-(4-ethylsulfonyl-2-fluorophenyl)-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydropyridin-2-one is sourced from PubChem (CID 123429810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).