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

C26H29ClF3N3O3S — CID 11341921

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl-(1-methylpyrrolidin-3-yl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCN1CCC(N(C)CCC(O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)C1
InChIInChI=1S/C26H29ClF3N3O3S/c1-32-9-7-17(13-32)33(2)10-8-18(34)14-37-24-23(20-12-16(27)4-6-22(20)35)19-11-15(26(28,29)30)3-5-21(19)31-25(24)36/h3-6,11-12,17-18,34-35H,7-10,13-14H2,1-2H3,(H,31,36)
InChIKeyQEAVJJNOOSLQLL-UHFFFAOYSA-N
MW556.05 g/mol
LogP5.05
Rot. Bonds8

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

4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl-(1-methylpyrrolidin-3-yl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11341921) has the molecular formula C26H29ClF3N3O3S and a molecular weight of 556.05 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl-(1-methylpyrrolidin-3-yl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl-(1-methylpyrrolidin-3-yl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID11341921
Molecular FormulaC26H29ClF3N3O3S
Molecular Weight556.05 g/mol
Exact Mass555.16
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl-(1-methylpyrrolidin-3-yl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCN1CCC(N(C)CCC(O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)C1
InChIInChI=1S/C26H29ClF3N3O3S/c1-32-9-7-17(13-32)33(2)10-8-18(34)14-37-24-23(20-12-16(27)4-6-22(20)35)19-11-15(26(28,29)30)3-5-21(19)31-25(24)36/h3-6,11-12,17-18,34-35H,7-10,13-14H2,1-2H3,(H,31,36)
InChIKeyQEAVJJNOOSLQLL-UHFFFAOYSA-N
XLogP5.05
TPSA79.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.05
LogP ≤ 55.05
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-[2-hydroxy-4-[methyl-(1-methylpyrrolidin-3-yl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl-(1-methylpyrrolidin-3-yl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11341921) is 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl-(1-methylpyrrolidin-3-yl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl-(1-methylpyrrolidin-3-yl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl-(1-methylpyrrolidin-3-yl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is CN1CCC(N(C)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-[2-hydroxy-4-[methyl-(1-methylpyrrolidin-3-yl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is QEAVJJNOOSLQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N3O3S/c1-32-9-7-17(13-32)33(2)10-8-18(34)14-37-24-23(20-12-16(27)4-6-22(20)35)19-11-15(26(28,29)30)3-5-21(19)31-25(24)36/h3-6,11-12,17-18,34-35H,7-10,13-14H2,1-2H3,(H,31,36).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl-(1-methylpyrrolidin-3-yl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl-(1-methylpyrrolidin-3-yl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 556.05 g/mol, XLogP of 5.05, 8 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-[2-hydroxy-4-[methyl-(1-methylpyrrolidin-3-yl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11341921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).