2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide

C25H24ClF3N2O3S — CID 22245006

IUPAC2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide
SMILESCCCN(CC1CC1)C(=O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C25H24ClF3N2O3S/c1-2-9-31(12-14-3-4-14)21(33)13-35-23-22(18-11-16(26)6-8-20(18)32)17-10-15(25(27,28)29)5-7-19(17)30-24(23)34/h5-8,10-11,14,32H,2-4,9,12-13H2,1H3,(H,30,34)
InChIKeyOXOSLCGJHIJEFF-UHFFFAOYSA-N
MW524.99 g/mol
LogP6.31
Rot. Bonds8

About 2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide

2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide (PubChem CID 22245006) has the molecular formula C25H24ClF3N2O3S and a molecular weight of 524.99 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide.

Molecular Properties

Compound Name2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide
PubChem CID22245006
Molecular FormulaC25H24ClF3N2O3S
Molecular Weight524.99 g/mol
Exact Mass524.11
IUPAC Name2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide
SMILESCCCN(CC1CC1)C(=O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C25H24ClF3N2O3S/c1-2-9-31(12-14-3-4-14)21(33)13-35-23-22(18-11-16(26)6-8-20(18)32)17-10-15(25(27,28)29)5-7-19(17)30-24(23)34/h5-8,10-11,14,32H,2-4,9,12-13H2,1H3,(H,30,34)
InChIKeyOXOSLCGJHIJEFF-UHFFFAOYSA-N
XLogP6.31
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.99
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide?
The IUPAC name of 2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide (CID 22245006) is 2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide.
What is the SMILES notation for 2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide?
The canonical SMILES for 2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide is CCCN(CC1CC1)C(=O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O.
What is the InChIKey of 2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide?
The InChIKey is OXOSLCGJHIJEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N2O3S/c1-2-9-31(12-14-3-4-14)21(33)13-35-23-22(18-11-16(26)6-8-20(18)32)17-10-15(25(27,28)29)5-7-19(17)30-24(23)34/h5-8,10-11,14,32H,2-4,9,12-13H2,1H3,(H,30,34).
What are the key properties of 2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide?
2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide has a molecular weight of 524.99 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide is sourced from PubChem (CID 22245006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).