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

C25H24ClF3N2O4S — CID 11214851

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-hydroxypiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=C(CCN1CCC(O)CC1)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C25H24ClF3N2O4S/c26-15-2-4-21(34)19(12-15)22-18-11-14(25(27,28)29)1-3-20(18)30-24(35)23(22)36-13-17(33)7-10-31-8-5-16(32)6-9-31/h1-4,11-12,16,32,34H,5-10,13H2,(H,30,35)
InChIKeyQTSMYNTYQCWCES-UHFFFAOYSA-N
MW540.99 g/mol
LogP5.08
Rot. Bonds7

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

4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-hydroxypiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11214851) has the molecular formula C25H24ClF3N2O4S and a molecular weight of 540.99 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-hydroxypiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-hydroxypiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID11214851
Molecular FormulaC25H24ClF3N2O4S
Molecular Weight540.99 g/mol
Exact Mass540.11
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-hydroxypiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=C(CCN1CCC(O)CC1)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C25H24ClF3N2O4S/c26-15-2-4-21(34)19(12-15)22-18-11-14(25(27,28)29)1-3-20(18)30-24(35)23(22)36-13-17(33)7-10-31-8-5-16(32)6-9-31/h1-4,11-12,16,32,34H,5-10,13H2,(H,30,35)
InChIKeyQTSMYNTYQCWCES-UHFFFAOYSA-N
XLogP5.08
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.99
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-hydroxypiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-hydroxypiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11214851) is 4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-hydroxypiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-hydroxypiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-hydroxypiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is O=C(CCN1CCC(O)CC1)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-hydroxypiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is QTSMYNTYQCWCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N2O4S/c26-15-2-4-21(34)19(12-15)22-18-11-14(25(27,28)29)1-3-20(18)30-24(35)23(22)36-13-17(33)7-10-31-8-5-16(32)6-9-31/h1-4,11-12,16,32,34H,5-10,13H2,(H,30,35).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-hydroxypiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-hydroxypiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 540.99 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-hydroxypiperidin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11214851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).