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

C22H24F3N3O — CID 24635343

IUPAC(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N3O/c1-16-14-19(28-12-10-27(2)11-13-28)7-8-20(16)26-21(29)9-6-17-4-3-5-18(15-17)22(23,24)25/h3-9,14-15H,10-13H2,1-2H3,(H,26,29)/b9-6+
InChIKeyCXNSXVXXMXIQOH-RMKNXTFCSA-N
MW403.45 g/mol
LogP4.42
Rot. Bonds4

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

(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 24635343) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is (E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID24635343
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N3O/c1-16-14-19(28-12-10-27(2)11-13-28)7-8-20(16)26-21(29)9-6-17-4-3-5-18(15-17)22(23,24)25/h3-9,14-15H,10-13H2,1-2H3,(H,26,29)/b9-6+
InChIKeyCXNSXVXXMXIQOH-RMKNXTFCSA-N
XLogP4.42
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 18082525
N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875130
(E)-N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875131
(E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 18090314
(E)-3-(4-cyanophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 24635317
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 18082463
(E)-N-(4-piperidin-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7922480
(E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 34192807
(E)-N-(2-methyl-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 55615392
(E)-3-(2,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 31290085
(E)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 30885120
N-(2-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 874967

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 24635343) is (E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1cc(N2CCN(C)CC2)ccc1NC(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is CXNSXVXXMXIQOH-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-16-14-19(28-12-10-27(2)11-13-28)7-8-20(16)26-21(29)9-6-17-4-3-5-18(15-17)22(23,24)25/h3-9,14-15H,10-13H2,1-2H3,(H,26,29)/b9-6+.
What are the key properties of (E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 403.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 24635343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).