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

C24H21ClF3N3O4S — CID 10030189

IUPAC1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1
InChIInChI=1S/C24H21ClF3N3O4S/c25-14-2-4-18(32)16(10-14)20-15-9-13(24(26,27)28)1-3-17(15)30-23(35)21(20)36-11-19(33)31-7-5-12(6-8-31)22(29)34/h1-4,9-10,12,32H,5-8,11H2,(H2,29,34)(H,30,35)
InChIKeyNPXXRJXMWXRGFS-UHFFFAOYSA-N
MW539.96 g/mol
LogP4.39
Rot. Bonds5

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

1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide (PubChem CID 10030189) has the molecular formula C24H21ClF3N3O4S and a molecular weight of 539.96 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-carboxamide.

Molecular Properties

Compound Name1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide
PubChem CID10030189
Molecular FormulaC24H21ClF3N3O4S
Molecular Weight539.96 g/mol
Exact Mass539.09
IUPAC Name1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1
InChIInChI=1S/C24H21ClF3N3O4S/c25-14-2-4-18(32)16(10-14)20-15-9-13(24(26,27)28)1-3-17(15)30-23(35)21(20)36-11-19(33)31-7-5-12(6-8-31)22(29)34/h1-4,9-10,12,32H,5-8,11H2,(H2,29,34)(H,30,35)
InChIKeyNPXXRJXMWXRGFS-UHFFFAOYSA-N
XLogP4.39
TPSA116.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.96
LogP ≤ 54.39
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-carboxamide?
The IUPAC name of 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide (CID 10030189) is 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide.
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-carboxamide?
The canonical SMILES for 1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide is NC(=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-carboxamide?
The InChIKey is NPXXRJXMWXRGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O4S/c25-14-2-4-18(32)16(10-14)20-15-9-13(24(26,27)28)1-3-17(15)30-23(35)21(20)36-11-19(33)31-7-5-12(6-8-31)22(29)34/h1-4,9-10,12,32H,5-8,11H2,(H2,29,34)(H,30,35).
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-carboxamide?
1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide has a molecular weight of 539.96 g/mol, XLogP of 4.39, 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-carboxamide is sourced from PubChem (CID 10030189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).