2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4,5-trifluorobenzoyl]amino]oxyacetic acid

C15H8ClF6N3O4 — CID 89277182

IUPAC2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4,5-trifluorobenzoyl]amino]oxyacetic acid
SMILESO=C(O)CONC(=O)c1cc(F)c(F)c(F)c1Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H8ClF6N3O4/c16-7-1-5(15(20,21)22)3-23-13(7)24-12-6(2-8(17)10(18)11(12)19)14(28)25-29-4-9(26)27/h1-3H,4H2,(H,23,24)(H,25,28)(H,26,27)
InChIKeyDJWSQRDCASURLF-UHFFFAOYSA-N
MW443.69 g/mol
LogP3.66
Rot. Bonds6

About 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4,5-trifluorobenzoyl]amino]oxyacetic acid

2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4,5-trifluorobenzoyl]amino]oxyacetic acid (PubChem CID 89277182) has the molecular formula C15H8ClF6N3O4 and a molecular weight of 443.69 g/mol. Its IUPAC name is 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4,5-trifluorobenzoyl]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4,5-trifluorobenzoyl]amino]oxyacetic acid
PubChem CID89277182
Molecular FormulaC15H8ClF6N3O4
Molecular Weight443.69 g/mol
Exact Mass443.01
IUPAC Name2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4,5-trifluorobenzoyl]amino]oxyacetic acid
SMILESO=C(O)CONC(=O)c1cc(F)c(F)c(F)c1Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H8ClF6N3O4/c16-7-1-5(15(20,21)22)3-23-13(7)24-12-6(2-8(17)10(18)11(12)19)14(28)25-29-4-9(26)27/h1-3H,4H2,(H,23,24)(H,25,28)(H,26,27)
InChIKeyDJWSQRDCASURLF-UHFFFAOYSA-N
XLogP3.66
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.69
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4,5-trifluorobenzoyl]amino]oxyacetic acid?
The IUPAC name of 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4,5-trifluorobenzoyl]amino]oxyacetic acid (CID 89277182) is 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4,5-trifluorobenzoyl]amino]oxyacetic acid.
What is the SMILES notation for 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4,5-trifluorobenzoyl]amino]oxyacetic acid?
The canonical SMILES for 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4,5-trifluorobenzoyl]amino]oxyacetic acid is O=C(O)CONC(=O)c1cc(F)c(F)c(F)c1Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4,5-trifluorobenzoyl]amino]oxyacetic acid?
The InChIKey is DJWSQRDCASURLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF6N3O4/c16-7-1-5(15(20,21)22)3-23-13(7)24-12-6(2-8(17)10(18)11(12)19)14(28)25-29-4-9(26)27/h1-3H,4H2,(H,23,24)(H,25,28)(H,26,27).
What are the key properties of 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4,5-trifluorobenzoyl]amino]oxyacetic acid?
2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4,5-trifluorobenzoyl]amino]oxyacetic acid has a molecular weight of 443.69 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4,5-trifluorobenzoyl]amino]oxyacetic acid is sourced from PubChem (CID 89277182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).