3-[5-[benzyl(butyl)amino]-2-hydroxypentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one

C32H34ClF3N2O3S — CID 11181096

About 3-[5-[benzyl(butyl)amino]-2-hydroxypentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one

3-[5-[benzyl(butyl)amino]-2-hydroxypentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11181096) has the molecular formula C32H34ClF3N2O3S and a molecular weight of 619.15 g/mol. Its IUPAC name is 3-[5-[benzyl(butyl)amino]-2-hydroxypentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[5-[benzyl(butyl)amino]-2-hydroxypentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one
• PubChem CID: 11181096
• Molecular Formula: C32H34ClF3N2O3S
• Molecular Weight: 619.15 g/mol
• Exact Mass: 618.19
• IUPAC Name: 3-[5-[benzyl(butyl)amino]-2-hydroxypentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one
• SMILES: CCCCN(CCCC(O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C32H34ClF3N2O3S/c1-2-3-15-38(19-21-8-5-4-6-9-21)16-7-10-24(39)20-42-30-29(26-18-23(33)12-14-28(26)40)25-17-22(32(34,35)36)11-13-27(25)37-31(30)41/h4-6,8-9,11-14,17-18,24,39-40H,2-3,7,10,15-16,19-20H2,1H3,(H,37,41)
• InChIKey: MAUIYXWNTRKXKJ-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 76.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.15
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[benzyl(butyl)amino]-2-hydroxypentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one?

The IUPAC name of 3-[5-[benzyl(butyl)amino]-2-hydroxypentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11181096) is 3-[5-[benzyl(butyl)amino]-2-hydroxypentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one.

What is the SMILES notation for 3-[5-[benzyl(butyl)amino]-2-hydroxypentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one?

The canonical SMILES for 3-[5-[benzyl(butyl)amino]-2-hydroxypentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one is CCCCN(CCCC(O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O)Cc1ccccc1.

What is the InChIKey of 3-[5-[benzyl(butyl)amino]-2-hydroxypentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one?

The InChIKey is MAUIYXWNTRKXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF3N2O3S/c1-2-3-15-38(19-21-8-5-4-6-9-21)16-7-10-24(39)20-42-30-29(26-18-23(33)12-14-28(26)40)25-17-22(32(34,35)36)11-13-27(25)37-31(30)41/h4-6,8-9,11-14,17-18,24,39-40H,2-3,7,10,15-16,19-20H2,1H3,(H,37,41).

What are the key properties of 3-[5-[benzyl(butyl)amino]-2-hydroxypentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one?

3-[5-[benzyl(butyl)amino]-2-hydroxypentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 619.15 g/mol, XLogP of 8.11, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[benzyl(butyl)amino]-2-hydroxypentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11181096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).