3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-N-methoxy-N-methyl-1,2-oxazole-4-carboxamide

C18H16ClF4N3O4 — CID 88850176

IUPAC3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-N-methoxy-N-methyl-1,2-oxazole-4-carboxamide
SMILESCON(C)C(=O)c1c(-c2c(F)cccc2Cl)noc1/C(=C/N(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C18H16ClF4N3O4/c1-25(2)8-9(16(27)18(21,22)23)15-13(17(28)26(3)29-4)14(24-30-15)12-10(19)6-5-7-11(12)20/h5-8H,1-4H3/b9-8-
InChIKeyIBUZAQDORFIOSN-HJWRWDBZSA-N
MW449.79 g/mol
LogP3.80
Rot. Bonds6

About 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-N-methoxy-N-methyl-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-N-methoxy-N-methyl-1,2-oxazole-4-carboxamide (PubChem CID 88850176) has the molecular formula C18H16ClF4N3O4 and a molecular weight of 449.79 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-N-methoxy-N-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-N-methoxy-N-methyl-1,2-oxazole-4-carboxamide
PubChem CID88850176
Molecular FormulaC18H16ClF4N3O4
Molecular Weight449.79 g/mol
Exact Mass449.08
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-N-methoxy-N-methyl-1,2-oxazole-4-carboxamide
SMILESCON(C)C(=O)c1c(-c2c(F)cccc2Cl)noc1/C(=C/N(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C18H16ClF4N3O4/c1-25(2)8-9(16(27)18(21,22)23)15-13(17(28)26(3)29-4)14(24-30-15)12-10(19)6-5-7-11(12)20/h5-8H,1-4H3/b9-8-
InChIKeyIBUZAQDORFIOSN-HJWRWDBZSA-N
XLogP3.80
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.79
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-N-methoxy-N-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-N-methoxy-N-methyl-1,2-oxazole-4-carboxamide (CID 88850176) is 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-N-methoxy-N-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-N-methoxy-N-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-N-methoxy-N-methyl-1,2-oxazole-4-carboxamide is CON(C)C(=O)c1c(-c2c(F)cccc2Cl)noc1/C(=C/N(C)C)C(=O)C(F)(F)F.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-N-methoxy-N-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is IBUZAQDORFIOSN-HJWRWDBZSA-N. The full InChI is InChI=1S/C18H16ClF4N3O4/c1-25(2)8-9(16(27)18(21,22)23)15-13(17(28)26(3)29-4)14(24-30-15)12-10(19)6-5-7-11(12)20/h5-8H,1-4H3/b9-8-.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-N-methoxy-N-methyl-1,2-oxazole-4-carboxamide?
3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-N-methoxy-N-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 449.79 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-N-methoxy-N-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 88850176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).