(E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C25H31F3N2O3 — CID 70143148

About (E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 70143148) has the molecular formula C25H31F3N2O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is (E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 70143148
• Molecular Formula: C25H31F3N2O3
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.23
• IUPAC Name: (E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: COc1ccc(NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1OCCN(C(C)C)C(C)C
• InChI: InChI=1S/C25H31F3N2O3/c1-17(2)30(18(3)4)14-15-33-23-16-21(11-12-22(23)32-5)29-24(31)13-8-19-6-9-20(10-7-19)25(26,27)28/h6-13,16-18H,14-15H2,1-5H3,(H,29,31)/b13-8+
• InChIKey: NCUMGBLUFZNWAE-MDWZMJQESA-N
• XLogP: 5.86
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	5.86
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-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 70143148) is (E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is COc1ccc(NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1OCCN(C(C)C)C(C)C.

What is the InChIKey of (E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is NCUMGBLUFZNWAE-MDWZMJQESA-N. The full InChI is InChI=1S/C25H31F3N2O3/c1-17(2)30(18(3)4)14-15-33-23-16-21(11-12-22(23)32-5)29-24(31)13-8-19-6-9-20(10-7-19)25(26,27)28/h6-13,16-18H,14-15H2,1-5H3,(H,29,31)/b13-8+.

What are the key properties of (E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 464.53 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 70143148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).