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

C26H28ClF3N2O3S — CID 22138992

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(2-methylpiperidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCC1CCCCN1CCC(O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C26H28ClF3N2O3S/c1-15-4-2-3-10-32(15)11-9-18(33)14-36-24-23(20-13-17(27)6-8-22(20)34)19-12-16(26(28,29)30)5-7-21(19)31-25(24)35/h5-8,12-13,15,18,33-34H,2-4,9-11,14H2,1H3,(H,31,35)
InChIKeyVTZDJXZQKKFPIZ-UHFFFAOYSA-N
MW541.04 g/mol
LogP6.29
Rot. Bonds7

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

4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(2-methylpiperidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 22138992) has the molecular formula C26H28ClF3N2O3S and a molecular weight of 541.04 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(2-methylpiperidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(2-methylpiperidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID22138992
Molecular FormulaC26H28ClF3N2O3S
Molecular Weight541.04 g/mol
Exact Mass540.15
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(2-methylpiperidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCC1CCCCN1CCC(O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C26H28ClF3N2O3S/c1-15-4-2-3-10-32(15)11-9-18(33)14-36-24-23(20-13-17(27)6-8-22(20)34)19-12-16(26(28,29)30)5-7-21(19)31-25(24)35/h5-8,12-13,15,18,33-34H,2-4,9-11,14H2,1H3,(H,31,35)
InChIKeyVTZDJXZQKKFPIZ-UHFFFAOYSA-N
XLogP6.29
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.04
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(2-methylpiperidin-1-yl)butyl]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-[2-hydroxy-4-(2-methylpiperidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(2-methylpiperidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 22138992) is 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(2-methylpiperidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(2-methylpiperidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(2-methylpiperidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is CC1CCCCN1CCC(O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(2-methylpiperidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is VTZDJXZQKKFPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N2O3S/c1-15-4-2-3-10-32(15)11-9-18(33)14-36-24-23(20-13-17(27)6-8-22(20)34)19-12-16(26(28,29)30)5-7-21(19)31-25(24)35/h5-8,12-13,15,18,33-34H,2-4,9-11,14H2,1H3,(H,31,35).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(2-methylpiperidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(2-methylpiperidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 541.04 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(2-methylpiperidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 22138992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).