(E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile

C21H18F3N3O — CID 6089642

IUPAC(E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile
SMILESN#C/C(=C\N1CCN(c2cccc(C(F)(F)F)c2)CC1)C(=O)c1ccccc1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)18-7-4-8-19(13-18)27-11-9-26(10-12-27)15-17(14-25)20(28)16-5-2-1-3-6-16/h1-8,13,15H,9-12H2/b17-15+
InChIKeyKUPHPHFMSOBVRJ-BMRADRMJSA-N
MW385.39 g/mol
LogP4.12
Rot. Bonds4

About (E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile

(E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile (PubChem CID 6089642) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is (E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile
PubChem CID6089642
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name(E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile
SMILESN#C/C(=C\N1CCN(c2cccc(C(F)(F)F)c2)CC1)C(=O)c1ccccc1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)18-7-4-8-19(13-18)27-11-9-26(10-12-27)15-17(14-25)20(28)16-5-2-1-3-6-16/h1-8,13,15H,9-12H2/b17-15+
InChIKeyKUPHPHFMSOBVRJ-BMRADRMJSA-N
XLogP4.12
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
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-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826405
3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 2820360
1-[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832353
4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
CID 108823404
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
(2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile
CID 10317065
1-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 4227514
(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826365
(1S,2S,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299242
4-[2,5-dihydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-1-yl]benzoic acid
CID 91897558
(1R,2R,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521978
2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 3977368

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile (CID 6089642) is (E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile is N#C/C(=C\N1CCN(c2cccc(C(F)(F)F)c2)CC1)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile?
The InChIKey is KUPHPHFMSOBVRJ-BMRADRMJSA-N. The full InChI is InChI=1S/C21H18F3N3O/c22-21(23,24)18-7-4-8-19(13-18)27-11-9-26(10-12-27)15-17(14-25)20(28)16-5-2-1-3-6-16/h1-8,13,15H,9-12H2/b17-15+.
What are the key properties of (E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile?
(E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile has a molecular weight of 385.39 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile is sourced from PubChem (CID 6089642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).