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

C15H19F3N3O+ — CID 9204673

IUPAC(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC[NH+]1CCN(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3N3O/c1-20-7-9-21(10-8-20)19-14(22)6-5-12-3-2-4-13(11-12)15(16,17)18/h2-6,11H,7-10H2,1H3,(H,19,22)/p+1/b6-5+
InChIKeyPFYFJRZBTNCCNQ-AATRIKPKSA-O
MW314.33 g/mol
LogP0.58
Rot. Bonds3

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

(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 9204673) has the molecular formula C15H19F3N3O+ and a molecular weight of 314.33 g/mol. Its IUPAC name is (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID9204673
Molecular FormulaC15H19F3N3O+
Molecular Weight314.33 g/mol
Exact Mass314.15
IUPAC Name(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC[NH+]1CCN(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3N3O/c1-20-7-9-21(10-8-20)19-14(22)6-5-12-3-2-4-13(11-12)15(16,17)18/h2-6,11H,7-10H2,1H3,(H,19,22)/p+1/b6-5+
InChIKeyPFYFJRZBTNCCNQ-AATRIKPKSA-O
XLogP0.58
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide
CID 9205097
(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide
CID 7769657
N-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide
CID 7346548
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide
CID 7028624
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9480508
(E)-3-(3-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9204749
4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 13228845
(E)-N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875131
N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875130
(E)-N-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6219909

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 9204673) is (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is C[NH+]1CCN(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is PFYFJRZBTNCCNQ-AATRIKPKSA-O. The full InChI is InChI=1S/C15H18F3N3O/c1-20-7-9-21(10-8-20)19-14(22)6-5-12-3-2-4-13(11-12)15(16,17)18/h2-6,11H,7-10H2,1H3,(H,19,22)/p+1/b6-5+.
What are the key properties of (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 314.33 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 9204673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).