(E)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C32H30F3N3O3 — CID 22008892

About (E)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 22008892) has the molecular formula C32H30F3N3O3 and a molecular weight of 561.60 g/mol. Its IUPAC name is (E)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 22008892
• Molecular Formula: C32H30F3N3O3
• Molecular Weight: 561.60 g/mol
• Exact Mass: 561.22
• IUPAC Name: (E)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(F)(F)F)cc4)c3C)c2n1
• InChI: InChI=1S/C32H30F3N3O3/c1-20-8-16-27(22(3)26(20)19-41-28-7-5-6-24-13-9-21(2)37-31(24)28)38(4)30(40)18-36-29(39)17-12-23-10-14-25(15-11-23)32(33,34)35/h5-17H,18-19H2,1-4H3,(H,36,39)/b17-12+
• InChIKey: JJPYJXWIIMBRGH-SFQUDFHCSA-N
• XLogP: 6.55
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.60
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 22008892) is (E)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(F)(F)F)cc4)c3C)c2n1.

What is the InChIKey of (E)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is JJPYJXWIIMBRGH-SFQUDFHCSA-N. The full InChI is InChI=1S/C32H30F3N3O3/c1-20-8-16-27(22(3)26(20)19-41-28-7-5-6-24-13-9-21(2)37-31(24)28)38(4)30(40)18-36-29(39)17-12-23-10-14-25(15-11-23)32(33,34)35/h5-17H,18-19H2,1-4H3,(H,36,39)/b17-12+.

What are the key properties of (E)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 561.60 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 22008892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).