4-(5-chloro-2-hydroxyphenyl)-3-[4-(3-methylpiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

C26H26ClF3N2O3S — CID 11421336

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-[4-(3-methylpiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCC1CCCN(CCC(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)C1
InChIInChI=1S/C26H26ClF3N2O3S/c1-15-3-2-9-32(13-15)10-8-18(33)14-36-24-23(20-12-17(27)5-7-22(20)34)19-11-16(26(28,29)30)4-6-21(19)31-25(24)35/h4-7,11-12,15,34H,2-3,8-10,13-14H2,1H3,(H,31,35)
InChIKeyNAPINDVMLHXLHT-UHFFFAOYSA-N
MW539.02 g/mol
LogP6.36
Rot. Bonds7

About 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3-methylpiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

4-(5-chloro-2-hydroxyphenyl)-3-[4-(3-methylpiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11421336) has the molecular formula C26H26ClF3N2O3S and a molecular weight of 539.02 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3-methylpiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-[4-(3-methylpiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID11421336
Molecular FormulaC26H26ClF3N2O3S
Molecular Weight539.02 g/mol
Exact Mass538.13
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-[4-(3-methylpiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCC1CCCN(CCC(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)C1
InChIInChI=1S/C26H26ClF3N2O3S/c1-15-3-2-9-32(13-15)10-8-18(33)14-36-24-23(20-12-17(27)5-7-22(20)34)19-11-16(26(28,29)30)4-6-21(19)31-25(24)35/h4-7,11-12,15,34H,2-3,8-10,13-14H2,1H3,(H,31,35)
InChIKeyNAPINDVMLHXLHT-UHFFFAOYSA-N
XLogP6.36
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.02
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3-methylpiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3-methylpiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3-methylpiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11421336) is 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3-methylpiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3-methylpiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3-methylpiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is CC1CCCN(CCC(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)C1.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3-methylpiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is NAPINDVMLHXLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N2O3S/c1-15-3-2-9-32(13-15)10-8-18(33)14-36-24-23(20-12-17(27)5-7-22(20)34)19-11-16(26(28,29)30)4-6-21(19)31-25(24)35/h4-7,11-12,15,34H,2-3,8-10,13-14H2,1H3,(H,31,35).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3-methylpiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-[4-(3-methylpiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 539.02 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3-methylpiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11421336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).