4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-5-pyrrolidin-1-ylpentyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

C25H26ClF3N2O3S — CID 11421152

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-5-pyrrolidin-1-ylpentyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCC(O)CCCN1CCCC1
InChIInChI=1S/C25H26ClF3N2O3S/c26-16-6-8-21(33)19(13-16)22-18-12-15(25(27,28)29)5-7-20(18)30-24(34)23(22)35-14-17(32)4-3-11-31-9-1-2-10-31/h5-8,12-13,17,32-33H,1-4,9-11,14H2,(H,30,34)
InChIKeyINBVYPQJHSIHDW-UHFFFAOYSA-N
MW527.01 g/mol
LogP5.90
Rot. Bonds8

About 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-5-pyrrolidin-1-ylpentyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-5-pyrrolidin-1-ylpentyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11421152) has the molecular formula C25H26ClF3N2O3S and a molecular weight of 527.01 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-5-pyrrolidin-1-ylpentyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-5-pyrrolidin-1-ylpentyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID11421152
Molecular FormulaC25H26ClF3N2O3S
Molecular Weight527.01 g/mol
Exact Mass526.13
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-5-pyrrolidin-1-ylpentyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCC(O)CCCN1CCCC1
InChIInChI=1S/C25H26ClF3N2O3S/c26-16-6-8-21(33)19(13-16)22-18-12-15(25(27,28)29)5-7-20(18)30-24(34)23(22)35-14-17(32)4-3-11-31-9-1-2-10-31/h5-8,12-13,17,32-33H,1-4,9-11,14H2,(H,30,34)
InChIKeyINBVYPQJHSIHDW-UHFFFAOYSA-N
XLogP5.90
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.01
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-5-pyrrolidin-1-ylpentyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-5-pyrrolidin-1-ylpentyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11421152) is 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-5-pyrrolidin-1-ylpentyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-5-pyrrolidin-1-ylpentyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-5-pyrrolidin-1-ylpentyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCC(O)CCCN1CCCC1.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-5-pyrrolidin-1-ylpentyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is INBVYPQJHSIHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N2O3S/c26-16-6-8-21(33)19(13-16)22-18-12-15(25(27,28)29)5-7-20(18)30-24(34)23(22)35-14-17(32)4-3-11-31-9-1-2-10-31/h5-8,12-13,17,32-33H,1-4,9-11,14H2,(H,30,34).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-5-pyrrolidin-1-ylpentyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-5-pyrrolidin-1-ylpentyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 527.01 g/mol, XLogP of 5.90, 8 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-5-pyrrolidin-1-ylpentyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11421152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).