(E)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C26H27F3N4O2 — CID 11496739

IUPAC(E)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)ccc3n2)CC1
InChIInChI=1S/C26H27F3N4O2/c1-3-32-12-14-33(15-13-32)24-16-18(2)22-17-20(7-10-23(22)31-24)30-25(34)11-6-19-4-8-21(9-5-19)35-26(27,28)29/h4-11,16-17H,3,12-15H2,1-2H3,(H,30,34)/b11-6+
InChIKeyWYHCKMLXSRWVQF-IZZDOVSWSA-N
MW484.52 g/mol
LogP5.24
Rot. Bonds6

About (E)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 11496739) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is (E)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID11496739
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC Name(E)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)ccc3n2)CC1
InChIInChI=1S/C26H27F3N4O2/c1-3-32-12-14-33(15-13-32)24-16-18(2)22-17-20(7-10-23(22)31-24)30-25(34)11-6-19-4-8-21(9-5-19)35-26(27,28)29/h4-11,16-17H,3,12-15H2,1-2H3,(H,30,34)/b11-6+
InChIKeyWYHCKMLXSRWVQF-IZZDOVSWSA-N
XLogP5.24
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 11496739) is (E)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)ccc3n2)CC1.
What is the InChIKey of (E)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is WYHCKMLXSRWVQF-IZZDOVSWSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-3-32-12-14-33(15-13-32)24-16-18(2)22-17-20(7-10-23(22)31-24)30-25(34)11-6-19-4-8-21(9-5-19)35-26(27,28)29/h4-11,16-17H,3,12-15H2,1-2H3,(H,30,34)/b11-6+.
What are the key properties of (E)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 484.52 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 11496739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).