2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C15H10ClF3N2O3S — CID 45446449

IUPAC2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H10ClF3N2O3S/c16-8-3-4-11(10(6-8)15(17,18)19)21-12(22)7-25-13-9(14(23)24)2-1-5-20-13/h1-6H,7H2,(H,21,22)(H,23,24)
InChIKeyDQJZXBMKDPJVNQ-UHFFFAOYSA-N
MW390.77 g/mol
LogP4.18
Rot. Bonds5

About 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 45446449) has the molecular formula C15H10ClF3N2O3S and a molecular weight of 390.77 g/mol. Its IUPAC name is 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID45446449
Molecular FormulaC15H10ClF3N2O3S
Molecular Weight390.77 g/mol
Exact Mass390.01
IUPAC Name2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H10ClF3N2O3S/c16-8-3-4-11(10(6-8)15(17,18)19)21-12(22)7-25-13-9(14(23)24)2-1-5-20-13/h1-6H,7H2,(H,21,22)(H,23,24)
InChIKeyDQJZXBMKDPJVNQ-UHFFFAOYSA-N
XLogP4.18
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.77
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 45446449) is 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is O=C(CSc1ncccc1C(=O)O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is DQJZXBMKDPJVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O3S/c16-8-3-4-11(10(6-8)15(17,18)19)21-12(22)7-25-13-9(14(23)24)2-1-5-20-13/h1-6H,7H2,(H,21,22)(H,23,24).
What are the key properties of 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 390.77 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 45446449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).