N-[4-[4-hydroxy-4-[[3-oxo-5-(trifluoromethyl)-1,2-dihydropyrazol-4-yl]methyl]piperidine-1-carbonyl]phenyl]-1,2-dihydroquinoxaline-5-sulfonamide

C25H25F3N6O5S — CID 90447746

About N-[4-[4-hydroxy-4-[[3-oxo-5-(trifluoromethyl)-1,2-dihydropyrazol-4-yl]methyl]piperidine-1-carbonyl]phenyl]-1,2-dihydroquinoxaline-5-sulfonamide

N-[4-[4-hydroxy-4-[[3-oxo-5-(trifluoromethyl)-1,2-dihydropyrazol-4-yl]methyl]piperidine-1-carbonyl]phenyl]-1,2-dihydroquinoxaline-5-sulfonamide (PubChem CID 90447746) has the molecular formula C25H25F3N6O5S and a molecular weight of 578.57 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-[[3-oxo-5-(trifluoromethyl)-1,2-dihydropyrazol-4-yl]methyl]piperidine-1-carbonyl]phenyl]-1,2-dihydroquinoxaline-5-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-hydroxy-4-[[3-oxo-5-(trifluoromethyl)-1,2-dihydropyrazol-4-yl]methyl]piperidine-1-carbonyl]phenyl]-1,2-dihydroquinoxaline-5-sulfonamide
• PubChem CID: 90447746
• Molecular Formula: C25H25F3N6O5S
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.16
• IUPAC Name: N-[4-[4-hydroxy-4-[[3-oxo-5-(trifluoromethyl)-1,2-dihydropyrazol-4-yl]methyl]piperidine-1-carbonyl]phenyl]-1,2-dihydroquinoxaline-5-sulfonamide
• SMILES: O=C(c1ccc(NS(=O)(=O)c2cccc3c2N=CCN3)cc1)N1CCC(O)(Cc2c(C(F)(F)F)[nH][nH]c2=O)CC1
• InChI: InChI=1S/C25H25F3N6O5S/c26-25(27,28)21-17(22(35)32-31-21)14-24(37)8-12-34(13-9-24)23(36)15-4-6-16(7-5-15)33-40(38,39)19-3-1-2-18-20(19)30-11-10-29-18/h1-7,11,29,33,37H,8-10,12-14H2,(H2,31,32,35)
• InChIKey: VHJDFHJLZBFNDQ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 159.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-hydroxy-4-[[3-oxo-5-(trifluoromethyl)-1,2-dihydropyrazol-4-yl]methyl]piperidine-1-carbonyl]phenyl]-1,2-dihydroquinoxaline-5-sulfonamide?

The IUPAC name of N-[4-[4-hydroxy-4-[[3-oxo-5-(trifluoromethyl)-1,2-dihydropyrazol-4-yl]methyl]piperidine-1-carbonyl]phenyl]-1,2-dihydroquinoxaline-5-sulfonamide (CID 90447746) is N-[4-[4-hydroxy-4-[[3-oxo-5-(trifluoromethyl)-1,2-dihydropyrazol-4-yl]methyl]piperidine-1-carbonyl]phenyl]-1,2-dihydroquinoxaline-5-sulfonamide.

What is the SMILES notation for N-[4-[4-hydroxy-4-[[3-oxo-5-(trifluoromethyl)-1,2-dihydropyrazol-4-yl]methyl]piperidine-1-carbonyl]phenyl]-1,2-dihydroquinoxaline-5-sulfonamide?

The canonical SMILES for N-[4-[4-hydroxy-4-[[3-oxo-5-(trifluoromethyl)-1,2-dihydropyrazol-4-yl]methyl]piperidine-1-carbonyl]phenyl]-1,2-dihydroquinoxaline-5-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3c2N=CCN3)cc1)N1CCC(O)(Cc2c(C(F)(F)F)[nH][nH]c2=O)CC1.

What is the InChIKey of N-[4-[4-hydroxy-4-[[3-oxo-5-(trifluoromethyl)-1,2-dihydropyrazol-4-yl]methyl]piperidine-1-carbonyl]phenyl]-1,2-dihydroquinoxaline-5-sulfonamide?

The InChIKey is VHJDFHJLZBFNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O5S/c26-25(27,28)21-17(22(35)32-31-21)14-24(37)8-12-34(13-9-24)23(36)15-4-6-16(7-5-15)33-40(38,39)19-3-1-2-18-20(19)30-11-10-29-18/h1-7,11,29,33,37H,8-10,12-14H2,(H2,31,32,35).

What are the key properties of N-[4-[4-hydroxy-4-[[3-oxo-5-(trifluoromethyl)-1,2-dihydropyrazol-4-yl]methyl]piperidine-1-carbonyl]phenyl]-1,2-dihydroquinoxaline-5-sulfonamide?

N-[4-[4-hydroxy-4-[[3-oxo-5-(trifluoromethyl)-1,2-dihydropyrazol-4-yl]methyl]piperidine-1-carbonyl]phenyl]-1,2-dihydroquinoxaline-5-sulfonamide has a molecular weight of 578.57 g/mol, XLogP of 2.86, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-hydroxy-4-[[3-oxo-5-(trifluoromethyl)-1,2-dihydropyrazol-4-yl]methyl]piperidine-1-carbonyl]phenyl]-1,2-dihydroquinoxaline-5-sulfonamide is sourced from PubChem (CID 90447746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).