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

C15H9ClF3N2O4- — CID 7084639

IUPAC3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoate
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)/p-1
InChIKeyAQOIAODAHOWPFY-UHFFFAOYSA-M
MW373.69 g/mol
LogP2.62
Rot. Bonds5

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

3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoate (PubChem CID 7084639) has the molecular formula C15H9ClF3N2O4- and a molecular weight of 373.69 g/mol. Its IUPAC name is 3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoate.

Molecular Properties

Compound Name3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoate
PubChem CID7084639
Molecular FormulaC15H9ClF3N2O4-
Molecular Weight373.69 g/mol
Exact Mass373.02
IUPAC Name3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoate
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)/p-1
InChIKeyAQOIAODAHOWPFY-UHFFFAOYSA-M
XLogP2.62
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.69
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-hydroxybenzamide
CID 10116535
N-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2,4-difluorobenzamide
CID 10113425
N-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-4-(methylamino)butanamide
CID 119887683
N'-(3-chloro-4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108955403
6-[2-chloro-4-(trifluoromethyl)phenoxy]pyridine-3-sulfonamide
CID 70291084
(2S)-2-amino-N-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-4-methylpentanamide
CID 119887717
4-chloro-N-[3-chloro-4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyridine-2-carboxamide
CID 73058486
N-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]naphthalen-2-yl]prop-2-enamide
CID 166924895
N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]acetamide
CID 10390905
3-[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]propane-1,2-diol
CID 168597154
methyl 3-isocyano-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 123296320
1-chloro-3-[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]propan-2-ol
CID 168639107

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoate?
The IUPAC name of 3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoate (CID 7084639) is 3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoate.
What is the SMILES notation for 3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoate?
The canonical SMILES for 3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoate 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-oxopropanoate?
The InChIKey is AQOIAODAHOWPFY-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoate?
3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoate has a molecular weight of 373.69 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoate is sourced from PubChem (CID 7084639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).