7-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one

C25H24ClF3N2O4S — CID 59447250

About 7-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one

7-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one (PubChem CID 59447250) has the molecular formula C25H24ClF3N2O4S and a molecular weight of 540.99 g/mol. Its IUPAC name is 7-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one.

Molecular Properties

• Compound Name: 7-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one
• PubChem CID: 59447250
• Molecular Formula: C25H24ClF3N2O4S
• Molecular Weight: 540.99 g/mol
• Exact Mass: 540.11
• IUPAC Name: 7-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one
• SMILES: CC(C)(C1CCN(C(=O)c2c[nH]c3cc(Cl)ccc3c2=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H24ClF3N2O4S/c1-24(2,36(34,35)18-5-3-4-16(12-18)25(27,28)29)15-8-10-31(11-9-15)23(33)20-14-30-21-13-17(26)6-7-19(21)22(20)32/h3-7,12-15H,8-11H2,1-2H3,(H,30,32)
• InChIKey: OJPVMDFOLWHIIY-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 87.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.99
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one?

The IUPAC name of 7-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one (CID 59447250) is 7-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one.

What is the SMILES notation for 7-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one?

The canonical SMILES for 7-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one is CC(C)(C1CCN(C(=O)c2c[nH]c3cc(Cl)ccc3c2=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 7-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one?

The InChIKey is OJPVMDFOLWHIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N2O4S/c1-24(2,36(34,35)18-5-3-4-16(12-18)25(27,28)29)15-8-10-31(11-9-15)23(33)20-14-30-21-13-17(26)6-7-19(21)22(20)32/h3-7,12-15H,8-11H2,1-2H3,(H,30,32).

What are the key properties of 7-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one?

7-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one has a molecular weight of 540.99 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one is sourced from PubChem (CID 59447250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).