4-[3-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]oxane-4-carboxylic acid

C20H18ClF4NO5 — CID 171848729

IUPAC4-[3-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]oxane-4-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OC2CC(C(F)(F)F)C2)c(Cl)c1F)C1(C(=O)O)CCOCC1
InChIInChI=1S/C20H18ClF4NO5/c1-2-15(27)26(19(18(28)29)5-7-30-8-6-19)13-3-4-14(16(21)17(13)22)31-12-9-11(10-12)20(23,24)25/h1,3-4,11-12H,5-10H2,(H,28,29)
InChIKeyPMHWZDQSKPCTFH-UHFFFAOYSA-N
MW463.81 g/mol
LogP3.80
Rot. Bonds5

About 4-[3-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]oxane-4-carboxylic acid

4-[3-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]oxane-4-carboxylic acid (PubChem CID 171848729) has the molecular formula C20H18ClF4NO5 and a molecular weight of 463.81 g/mol. Its IUPAC name is 4-[3-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]oxane-4-carboxylic acid
PubChem CID171848729
Molecular FormulaC20H18ClF4NO5
Molecular Weight463.81 g/mol
Exact Mass463.08
IUPAC Name4-[3-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]oxane-4-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OC2CC(C(F)(F)F)C2)c(Cl)c1F)C1(C(=O)O)CCOCC1
InChIInChI=1S/C20H18ClF4NO5/c1-2-15(27)26(19(18(28)29)5-7-30-8-6-19)13-3-4-14(16(21)17(13)22)31-12-9-11(10-12)20(23,24)25/h1,3-4,11-12H,5-10H2,(H,28,29)
InChIKeyPMHWZDQSKPCTFH-UHFFFAOYSA-N
XLogP3.80
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.81
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]oxane-4-carboxylic acid (CID 171848729) is 4-[3-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]oxane-4-carboxylic acid is C#CC(=O)N(c1ccc(OC2CC(C(F)(F)F)C2)c(Cl)c1F)C1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[3-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]oxane-4-carboxylic acid?
The InChIKey is PMHWZDQSKPCTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4NO5/c1-2-15(27)26(19(18(28)29)5-7-30-8-6-19)13-3-4-14(16(21)17(13)22)31-12-9-11(10-12)20(23,24)25/h1,3-4,11-12H,5-10H2,(H,28,29).
What are the key properties of 4-[3-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]oxane-4-carboxylic acid?
4-[3-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]oxane-4-carboxylic acid has a molecular weight of 463.81 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]oxane-4-carboxylic acid is sourced from PubChem (CID 171848729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).