(Z)-2-(piperazine-1-carbonyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile

C15H15F3N4O — CID 108820093

IUPAC(Z)-2-(piperazine-1-carbonyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccc(C(F)(F)F)cc1)C(=O)N1CCNCC1
InChIInChI=1S/C15H15F3N4O/c16-15(17,18)12-1-3-13(4-2-12)21-10-11(9-19)14(23)22-7-5-20-6-8-22/h1-4,10,20-21H,5-8H2/b11-10-
InChIKeyJEKOLCOVMHNJDM-KHPPLWFESA-N
MW324.31 g/mol
LogP1.96
Rot. Bonds3

About (Z)-2-(piperazine-1-carbonyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile

(Z)-2-(piperazine-1-carbonyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile (PubChem CID 108820093) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is (Z)-2-(piperazine-1-carbonyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(piperazine-1-carbonyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile
PubChem CID108820093
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name(Z)-2-(piperazine-1-carbonyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccc(C(F)(F)F)cc1)C(=O)N1CCNCC1
InChIInChI=1S/C15H15F3N4O/c16-15(17,18)12-1-3-13(4-2-12)21-10-11(9-19)14(23)22-7-5-20-6-8-22/h1-4,10,20-21H,5-8H2/b11-10-
InChIKeyJEKOLCOVMHNJDM-KHPPLWFESA-N
XLogP1.96
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]benzoate
CID 108819995
(Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
CID 108820088
(Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 108862166
N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108840986
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile
CID 108832676
(Z)-3-(4-chloroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854848
(Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820084
4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819347
(Z)-3-(4-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862238
4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108840987
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-methoxyanilino)prop-2-enenitrile
CID 108841012

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(piperazine-1-carbonyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile?
The IUPAC name of (Z)-2-(piperazine-1-carbonyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile (CID 108820093) is (Z)-2-(piperazine-1-carbonyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(piperazine-1-carbonyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(piperazine-1-carbonyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile is N#C/C(=C/Nc1ccc(C(F)(F)F)cc1)C(=O)N1CCNCC1.
What is the InChIKey of (Z)-2-(piperazine-1-carbonyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile?
The InChIKey is JEKOLCOVMHNJDM-KHPPLWFESA-N. The full InChI is InChI=1S/C15H15F3N4O/c16-15(17,18)12-1-3-13(4-2-12)21-10-11(9-19)14(23)22-7-5-20-6-8-22/h1-4,10,20-21H,5-8H2/b11-10-.
What are the key properties of (Z)-2-(piperazine-1-carbonyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile?
(Z)-2-(piperazine-1-carbonyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile has a molecular weight of 324.31 g/mol, XLogP of 1.96, 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-[4-(trifluoromethyl)anilino]prop-2-enenitrile is sourced from PubChem (CID 108820093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).