1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic acid

C24H20ClF3N2O5S — CID 22245020

IUPAC1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1
InChIInChI=1S/C24H20ClF3N2O5S/c25-14-2-4-18(31)16(10-14)20-15-9-13(24(26,27)28)1-3-17(15)29-22(33)21(20)36-11-19(32)30-7-5-12(6-8-30)23(34)35/h1-4,9-10,12,31H,5-8,11H2,(H,29,33)(H,34,35)
InChIKeyAHYXCLCUUHQPEH-UHFFFAOYSA-N
MW540.95 g/mol
LogP4.99
Rot. Bonds5

About 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic acid

1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic acid (PubChem CID 22245020) has the molecular formula C24H20ClF3N2O5S and a molecular weight of 540.95 g/mol. Its IUPAC name is 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic acid
PubChem CID22245020
Molecular FormulaC24H20ClF3N2O5S
Molecular Weight540.95 g/mol
Exact Mass540.07
IUPAC Name1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1
InChIInChI=1S/C24H20ClF3N2O5S/c25-14-2-4-18(31)16(10-14)20-15-9-13(24(26,27)28)1-3-17(15)29-22(33)21(20)36-11-19(32)30-7-5-12(6-8-30)23(34)35/h1-4,9-10,12,31H,5-8,11H2,(H,29,33)(H,34,35)
InChIKeyAHYXCLCUUHQPEH-UHFFFAOYSA-N
XLogP4.99
TPSA110.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.95
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic acid (CID 22245020) is 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1.
What is the InChIKey of 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic acid?
The InChIKey is AHYXCLCUUHQPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O5S/c25-14-2-4-18(31)16(10-14)20-15-9-13(24(26,27)28)1-3-17(15)29-22(33)21(20)36-11-19(32)30-7-5-12(6-8-30)23(34)35/h1-4,9-10,12,31H,5-8,11H2,(H,29,33)(H,34,35).
What are the key properties of 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic acid?
1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 540.95 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22245020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).