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

C27H28ClF3N2O3S — CID 22244996

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-[4-(cyclohexylmethylamino)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=C(CCNCC1CCCCC1)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C27H28ClF3N2O3S/c28-18-7-9-23(35)21(13-18)24-20-12-17(27(29,30)31)6-8-22(20)33-26(36)25(24)37-15-19(34)10-11-32-14-16-4-2-1-3-5-16/h6-9,12-13,16,32,35H,1-5,10-11,14-15H2,(H,33,36)
InChIKeyYQXQORCWUQJSKC-UHFFFAOYSA-N
MW553.05 g/mol
LogP6.79
Rot. Bonds9

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

4-(5-chloro-2-hydroxyphenyl)-3-[4-(cyclohexylmethylamino)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 22244996) has the molecular formula C27H28ClF3N2O3S and a molecular weight of 553.05 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[4-(cyclohexylmethylamino)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-[4-(cyclohexylmethylamino)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID22244996
Molecular FormulaC27H28ClF3N2O3S
Molecular Weight553.05 g/mol
Exact Mass552.15
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-[4-(cyclohexylmethylamino)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=C(CCNCC1CCCCC1)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C27H28ClF3N2O3S/c28-18-7-9-23(35)21(13-18)24-20-12-17(27(29,30)31)6-8-22(20)33-26(36)25(24)37-15-19(34)10-11-32-14-16-4-2-1-3-5-16/h6-9,12-13,16,32,35H,1-5,10-11,14-15H2,(H,33,36)
InChIKeyYQXQORCWUQJSKC-UHFFFAOYSA-N
XLogP6.79
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.05
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[4-(cyclohexylmethylamino)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[4-(cyclohexylmethylamino)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 22244996) is 4-(5-chloro-2-hydroxyphenyl)-3-[4-(cyclohexylmethylamino)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[4-(cyclohexylmethylamino)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[4-(cyclohexylmethylamino)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is O=C(CCNCC1CCCCC1)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-(cyclohexylmethylamino)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is YQXQORCWUQJSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N2O3S/c28-18-7-9-23(35)21(13-18)24-20-12-17(27(29,30)31)6-8-22(20)33-26(36)25(24)37-15-19(34)10-11-32-14-16-4-2-1-3-5-16/h6-9,12-13,16,32,35H,1-5,10-11,14-15H2,(H,33,36).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[4-(cyclohexylmethylamino)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-[4-(cyclohexylmethylamino)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 553.05 g/mol, XLogP of 6.79, 9 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-[4-(cyclohexylmethylamino)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 22244996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).