(Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile

C14H13F3N4O — CID 108820088

IUPAC(Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccc(F)c(F)c1F)C(=O)N1CCNCC1
InChIInChI=1S/C14H13F3N4O/c15-10-1-2-11(13(17)12(10)16)20-8-9(7-18)14(22)21-5-3-19-4-6-21/h1-2,8,19-20H,3-6H2/b9-8-
InChIKeyCUSHOUMCDOZDMK-HJWRWDBZSA-N
MW310.28 g/mol
LogP1.36
Rot. Bonds3

About (Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile

(Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile (PubChem CID 108820088) has the molecular formula C14H13F3N4O and a molecular weight of 310.28 g/mol. Its IUPAC name is (Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
PubChem CID108820088
Molecular FormulaC14H13F3N4O
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC Name(Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccc(F)c(F)c1F)C(=O)N1CCNCC1
InChIInChI=1S/C14H13F3N4O/c15-10-1-2-11(13(17)12(10)16)20-8-9(7-18)14(22)21-5-3-19-4-6-21/h1-2,8,19-20H,3-6H2/b9-8-
InChIKeyCUSHOUMCDOZDMK-HJWRWDBZSA-N
XLogP1.36
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831262
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
CID 108838317
(Z)-2-(piperazine-1-carbonyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile
CID 108820093
methyl 4-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]benzoate
CID 108819995
(Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820084
(Z)-2-cyano-N-propan-2-yl-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108829770
(Z)-N-tert-butyl-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108837944
(Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820016
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108824561
1-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832098
(Z)-3-(2,5-dichloroanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843576
(Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819909

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile (CID 108820088) is (Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile is N#C/C(=C/Nc1ccc(F)c(F)c1F)C(=O)N1CCNCC1.
What is the InChIKey of (Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile?
The InChIKey is CUSHOUMCDOZDMK-HJWRWDBZSA-N. The full InChI is InChI=1S/C14H13F3N4O/c15-10-1-2-11(13(17)12(10)16)20-8-9(7-18)14(22)21-5-3-19-4-6-21/h1-2,8,19-20H,3-6H2/b9-8-.
What are the key properties of (Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile?
(Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile has a molecular weight of 310.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile is sourced from PubChem (CID 108820088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).