ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate

C17H18F3N3O6 — CID 45034304

IUPACethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(=CNc1cccc(C(F)(F)F)c1)C(=O)NC(=O)OCC
InChIInChI=1S/C17H18F3N3O6/c1-3-28-15(26)22-13(24)12(14(25)23-16(27)29-4-2)9-21-11-7-5-6-10(8-11)17(18,19)20/h5-9,21H,3-4H2,1-2H3,(H,22,24,26)(H,23,25,27)
InChIKeyNUJKKNFFHFINAI-UHFFFAOYSA-N
MW417.34 g/mol
LogP2.55
Rot. Bonds6

About ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate

ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate (PubChem CID 45034304) has the molecular formula C17H18F3N3O6 and a molecular weight of 417.34 g/mol. Its IUPAC name is ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
PubChem CID45034304
Molecular FormulaC17H18F3N3O6
Molecular Weight417.34 g/mol
Exact Mass417.11
IUPAC Nameethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(=CNc1cccc(C(F)(F)F)c1)C(=O)NC(=O)OCC
InChIInChI=1S/C17H18F3N3O6/c1-3-28-15(26)22-13(24)12(14(25)23-16(27)29-4-2)9-21-11-7-5-6-10(8-11)17(18,19)20/h5-9,21H,3-4H2,1-2H3,(H,22,24,26)(H,23,25,27)
InChIKeyNUJKKNFFHFINAI-UHFFFAOYSA-N
XLogP2.55
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
CID 144521542
ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2150064
ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(9H-fluoren-3-ylamino)prop-2-enoyl]carbamate
CID 45034303
[(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid
CID 90197114
ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2774309
ethyl N-[3-[(5-aminonaphthalen-1-yl)amino]-2-(ethoxycarbonylcarbamoyl)prop-2-enoyl]carbamate
CID 5176579
ethyl 2-[[3-(trifluoromethyl)phenyl]carbamoyl]diazinane-1-carboxylate
CID 12721841
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
ethyl 2-chloro-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2761310
ethyl N-[2-oxo-2-phenyl-1-[3-(trifluoromethyl)anilino]ethyl]carbamate
CID 4013738
diethyl 2-[(3-aminoanilino)methylidene]propanedioate
CID 13394075
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108850662

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate (CID 45034304) is ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate is CCOC(=O)NC(=O)C(=CNc1cccc(C(F)(F)F)c1)C(=O)NC(=O)OCC.
What is the InChIKey of ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate?
The InChIKey is NUJKKNFFHFINAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O6/c1-3-28-15(26)22-13(24)12(14(25)23-16(27)29-4-2)9-21-11-7-5-6-10(8-11)17(18,19)20/h5-9,21H,3-4H2,1-2H3,(H,22,24,26)(H,23,25,27).
What are the key properties of ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate?
ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate has a molecular weight of 417.34 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate is sourced from PubChem (CID 45034304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).