ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate

C18H18F3N3O3 — CID 108831262

IUPACethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\Nc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C18H18F3N3O3/c1-2-27-18(26)11-5-7-24(8-6-11)17(25)12(9-22)10-23-14-4-3-13(19)15(20)16(14)21/h3-4,10-11,23H,2,5-8H2,1H3/b12-10-
InChIKeyGBHDJVZWPCDBAH-BENRWUELSA-N
MW381.35 g/mol
LogP2.72
Rot. Bonds5

About ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 108831262) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate
PubChem CID108831262
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Nameethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\Nc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C18H18F3N3O3/c1-2-27-18(26)11-5-7-24(8-6-11)17(25)12(9-22)10-23-14-4-3-13(19)15(20)16(14)21/h3-4,10-11,23H,2,5-8H2,1H3/b12-10-
InChIKeyGBHDJVZWPCDBAH-BENRWUELSA-N
XLogP2.72
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831245
ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831217
ethyl 1-[(Z)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831291
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
CID 108838317
ethyl 1-[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831144
ethyl 1-[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831300
ethyl 1-[(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831229
(Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
CID 108820088
ethyl 1-[(Z)-2-cyano-3-(3,4-dichloroanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108830968
ethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831022
ethyl 1-[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831307
ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831190

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate (CID 108831262) is ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C(C#N)=C\Nc2ccc(F)c(F)c2F)CC1.
What is the InChIKey of ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is GBHDJVZWPCDBAH-BENRWUELSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-2-27-18(26)11-5-7-24(8-6-11)17(25)12(9-22)10-23-14-4-3-13(19)15(20)16(14)21/h3-4,10-11,23H,2,5-8H2,1H3/b12-10-.
What are the key properties of ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 381.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 108831262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).