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

C22H24F3N3O — CID 30885120

IUPAC(E)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)NCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H24F3N3O/c23-22(24,25)19-6-4-5-18(17-19)9-10-21(29)26-11-12-27-13-15-28(16-14-27)20-7-2-1-3-8-20/h1-10,17H,11-16H2,(H,26,29)/b10-9+
InChIKeyZKKCPJZVVIQSFZ-MDZDMXLPSA-N
MW403.45 g/mol
LogP3.66
Rot. Bonds6

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

(E)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 30885120) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is (E)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID30885120
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name(E)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)NCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H24F3N3O/c23-22(24,25)19-6-4-5-18(17-19)9-10-21(29)26-11-12-27-13-15-28(16-14-27)20-7-2-1-3-8-20/h1-10,17H,11-16H2,(H,26,29)/b10-9+
InChIKeyZKKCPJZVVIQSFZ-MDZDMXLPSA-N
XLogP3.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
CID 30885116
(E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
CID 38756154
(Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide
CID 15942812
(E)-3-naphthalen-1-yl-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
CID 30899954
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4784363
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
(E)-N-(4-piperidin-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7922480
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111234109
(Z)-3-(3-fluoro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide
CID 97455101
N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 42428628
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 68509262
(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 24635343

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 30885120) is (E)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1cccc(C(F)(F)F)c1)NCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of (E)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ZKKCPJZVVIQSFZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H24F3N3O/c23-22(24,25)19-6-4-5-18(17-19)9-10-21(29)26-11-12-27-13-15-28(16-14-27)20-7-2-1-3-8-20/h1-10,17H,11-16H2,(H,26,29)/b10-9+.
What are the key properties of (E)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 403.45 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 30885120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).