(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C21H19F3N4O — CID 108826405

IUPAC(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/N1CCN(c2ccccc2)CC1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)17-5-4-6-18(13-17)26-20(29)16(14-25)15-27-9-11-28(12-10-27)19-7-2-1-3-8-19/h1-8,13,15H,9-12H2,(H,26,29)/b16-15-
InChIKeyGCOSKGSHCHJILS-NXVVXOECSA-N
MW400.40 g/mol
LogP3.87
Rot. Bonds4

About (Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108826405) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108826405
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/N1CCN(c2ccccc2)CC1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)17-5-4-6-18(13-17)26-20(29)16(14-25)15-27-9-11-28(12-10-27)19-7-2-1-3-8-19/h1-8,13,15H,9-12H2,(H,26,29)/b16-15-
InChIKeyGCOSKGSHCHJILS-NXVVXOECSA-N
XLogP3.87
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
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

(Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826267
(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826365
(E)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-phenylprop-2-enamide
CID 7709920
(E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile
CID 6089642
(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826155
4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
CID 108823404
(Z)-N-(4-acetylphenyl)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108856509
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816202
(Z)-2-cyano-N-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108853152
2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 7693920
(Z)-2-cyano-N-(4-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108817437

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 108826405) is (Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C/N1CCN(c2ccccc2)CC1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is GCOSKGSHCHJILS-NXVVXOECSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)17-5-4-6-18(13-17)26-20(29)16(14-25)15-27-9-11-28(12-10-27)19-7-2-1-3-8-19/h1-8,13,15H,9-12H2,(H,26,29)/b16-15-.
What are the key properties of (Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 400.40 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108826405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).