3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid

C15H10ClF3N2O4 — CID 1487271

IUPAC3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1
InChIInChI=1S/C15H10ClF3N2O4/c16-10-5-9(21-12(22)6-14(23)24)2-3-11(10)25-13-4-1-8(7-20-13)15(17,18)19/h1-5,7H,6H2,(H,21,22)(H,23,24)
InChIKeyAQOIAODAHOWPFY-UHFFFAOYSA-N
MW374.70 g/mol
LogP3.96
Rot. Bonds5

About 3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid

3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid (PubChem CID 1487271) has the molecular formula C15H10ClF3N2O4 and a molecular weight of 374.70 g/mol. Its IUPAC name is 3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid
PubChem CID1487271
Molecular FormulaC15H10ClF3N2O4
Molecular Weight374.70 g/mol
Exact Mass374.03
IUPAC Name3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1
InChIInChI=1S/C15H10ClF3N2O4/c16-10-5-9(21-12(22)6-14(23)24)2-3-11(10)25-13-4-1-8(7-20-13)15(17,18)19/h1-5,7H,6H2,(H,21,22)(H,23,24)
InChIKeyAQOIAODAHOWPFY-UHFFFAOYSA-N
XLogP3.96
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.70
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-Chloro-4-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)cyclopropanecarboxamide
CID 1479550
N-(4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}phenyl)urea
CID 1485964
tert-butyl N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamate
CID 172438446
4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}aniline
CID 2764116
N-(3-chloro-4-methoxyphenyl)-2-ethoxypyridine-3-carboxamide
CID 4558841
N-(3-chloro-4-methoxyphenyl)-5-(hydroxymethyl)-8-methyl-2-oxo-2H-pyrano[2,3-c]pyridine-3-carboxamide
CID 5218956
3-(4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}anilino)-2-cyano-2-butenamide
CID 2767253
N-(3-chloro-4-pyridin-4-yloxyphenyl)-2-oxo-1H-pyridine-4-carboxamide
CID 121586267
N-[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-methyl-3-pyridinyl)acetamide
CID 132397572
3-(2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}anilino)-3-oxopropanoic acid
CID 1487270
N-[3-chloro-4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]-4-fluorobenzamide
CID 10112260
N-[3-chloro-4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]-2,4-difluorobenzamide
CID 10113425

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid (CID 1487271) is 3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid?
The InChIKey is AQOIAODAHOWPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O4/c16-10-5-9(21-12(22)6-14(23)24)2-3-11(10)25-13-4-1-8(7-20-13)15(17,18)19/h1-5,7H,6H2,(H,21,22)(H,23,24).
What are the key properties of 3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid?
3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid has a molecular weight of 374.70 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 1487271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).