[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

C18H15Cl3F3N3O3 — CID 2483429

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C18H15Cl3F3N3O3/c1-10-11(5-6-16(29)30-8-15(28)25-9-18(22,23)24)17(21)27(26-10)7-12-13(19)3-2-4-14(12)20/h2-6H,7-9H2,1H3,(H,25,28)/b6-5+
InChIKeyXUIIZICPZVLKMU-AATRIKPKSA-N
MW484.69 g/mol
LogP4.43
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 2483429) has the molecular formula C18H15Cl3F3N3O3 and a molecular weight of 484.69 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID2483429
Molecular FormulaC18H15Cl3F3N3O3
Molecular Weight484.69 g/mol
Exact Mass483.01
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C18H15Cl3F3N3O3/c1-10-11(5-6-16(29)30-8-15(28)25-9-18(22,23)24)17(21)27(26-10)7-12-13(19)3-2-4-14(12)20/h2-6H,7-9H2,1H3,(H,25,28)/b6-5+
InChIKeyXUIIZICPZVLKMU-AATRIKPKSA-N
XLogP4.43
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 2483429) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is XUIIZICPZVLKMU-AATRIKPKSA-N. The full InChI is InChI=1S/C18H15Cl3F3N3O3/c1-10-11(5-6-16(29)30-8-15(28)25-9-18(22,23)24)17(21)27(26-10)7-12-13(19)3-2-4-14(12)20/h2-6H,7-9H2,1H3,(H,25,28)/b6-5+.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 484.69 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2483429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).