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

C25H27F3N4O2 — CID 11634230

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

(E)-N-[2-[1-(dimethylamino)propan-2-ylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 11634230) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is (E)-N-[2-[1-(dimethylamino)propan-2-ylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[1-(dimethylamino)propan-2-ylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 11634230
• Molecular Formula: C25H27F3N4O2
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.21
• IUPAC Name: (E)-N-[2-[1-(dimethylamino)propan-2-ylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
• SMILES: Cc1cc(NC(C)CN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
• InChI: InChI=1S/C25H27F3N4O2/c1-16-13-23(29-17(2)15-32(3)4)31-22-11-8-19(14-21(16)22)30-24(33)12-7-18-5-9-20(10-6-18)34-25(26,27)28/h5-14,17H,15H2,1-4H3,(H,29,31)(H,30,33)/b12-7+
• InChIKey: VHJCFOPANRJFEX-KPKJPENVSA-N
• XLogP: 5.46
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[1-(dimethylamino)propan-2-ylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[2-[1-(dimethylamino)propan-2-ylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 11634230) is (E)-N-[2-[1-(dimethylamino)propan-2-ylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[2-[1-(dimethylamino)propan-2-ylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[2-[1-(dimethylamino)propan-2-ylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is Cc1cc(NC(C)CN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12.

What is the InChIKey of (E)-N-[2-[1-(dimethylamino)propan-2-ylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

The InChIKey is VHJCFOPANRJFEX-KPKJPENVSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-16-13-23(29-17(2)15-32(3)4)31-22-11-8-19(14-21(16)22)30-24(33)12-7-18-5-9-20(10-6-18)34-25(26,27)28/h5-14,17H,15H2,1-4H3,(H,29,31)(H,30,33)/b12-7+.

What are the key properties of (E)-N-[2-[1-(dimethylamino)propan-2-ylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

(E)-N-[2-[1-(dimethylamino)propan-2-ylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 472.51 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[1-(dimethylamino)propan-2-ylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 11634230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).