1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide

C24H21ClF3N3O4S — CID 10030189

About 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide

1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide (PubChem CID 10030189) has the molecular formula C24H21ClF3N3O4S and a molecular weight of 539.96 g/mol. Its IUPAC name is 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide
• PubChem CID: 10030189
• Molecular Formula: C24H21ClF3N3O4S
• Molecular Weight: 539.96 g/mol
• Exact Mass: 539.09
• IUPAC Name: 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide
• SMILES: NC(=O)C1CCN(C(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1
• InChI: InChI=1S/C24H21ClF3N3O4S/c25-14-2-4-18(32)16(10-14)20-15-9-13(24(26,27)28)1-3-17(15)30-23(35)21(20)36-11-19(33)31-7-5-12(6-8-31)22(29)34/h1-4,9-10,12,32H,5-8,11H2,(H2,29,34)(H,30,35)
• InChIKey: NPXXRJXMWXRGFS-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 116.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.96
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide (CID 10030189) is 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1.

What is the InChIKey of 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide?

The InChIKey is NPXXRJXMWXRGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O4S/c25-14-2-4-18(32)16(10-14)20-15-9-13(24(26,27)28)1-3-17(15)30-23(35)21(20)36-11-19(33)31-7-5-12(6-8-31)22(29)34/h1-4,9-10,12,32H,5-8,11H2,(H2,29,34)(H,30,35).

What are the key properties of 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide?

1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide has a molecular weight of 539.96 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 10030189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).