N-[4-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide

C20H17F3N4O — CID 155344219

IUPACN-[4-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2cn(C)cn2)c(Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H17F3N4O/c1-3-19(28)26-15-7-8-16(18-11-27(2)12-24-18)17(10-15)25-14-6-4-5-13(9-14)20(21,22)23/h3-12,25H,1H2,2H3,(H,26,28)
InChIKeyZEXOWKFIFUDYPP-UHFFFAOYSA-N
MW386.38 g/mol
LogP4.97
Rot. Bonds5

About N-[4-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide

N-[4-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide (PubChem CID 155344219) has the molecular formula C20H17F3N4O and a molecular weight of 386.38 g/mol. Its IUPAC name is N-[4-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide
PubChem CID155344219
Molecular FormulaC20H17F3N4O
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC NameN-[4-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2cn(C)cn2)c(Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H17F3N4O/c1-3-19(28)26-15-7-8-16(18-11-27(2)12-24-18)17(10-15)25-14-6-4-5-13(9-14)20(21,22)23/h3-12,25H,1H2,2H3,(H,26,28)
InChIKeyZEXOWKFIFUDYPP-UHFFFAOYSA-N
XLogP4.97
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide?
The IUPAC name of N-[4-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide (CID 155344219) is N-[4-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2cn(C)cn2)c(Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[4-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide?
The InChIKey is ZEXOWKFIFUDYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O/c1-3-19(28)26-15-7-8-16(18-11-27(2)12-24-18)17(10-15)25-14-6-4-5-13(9-14)20(21,22)23/h3-12,25H,1H2,2H3,(H,26,28).
What are the key properties of N-[4-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide?
N-[4-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide has a molecular weight of 386.38 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide is sourced from PubChem (CID 155344219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).