N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[2-[cyclopropyl(methyl)amino]ethoxy]-7-methoxy-2-methylquinolin-4-amine

C26H31F3N4O2 — CID 164873146

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[2-[cyclopropyl(methyl)amino]ethoxy]-7-methoxy-2-methylquinolin-4-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[2-[cyclopropyl(methyl)amino]ethoxy]-7-methoxy-2-methylquinolin-4-amine (PubChem CID 164873146) has the molecular formula C26H31F3N4O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[2-[cyclopropyl(methyl)amino]ethoxy]-7-methoxy-2-methylquinolin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[2-[cyclopropyl(methyl)amino]ethoxy]-7-methoxy-2-methylquinolin-4-amine
• PubChem CID: 164873146
• Molecular Formula: C26H31F3N4O2
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.24
• IUPAC Name: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[2-[cyclopropyl(methyl)amino]ethoxy]-7-methoxy-2-methylquinolin-4-amine
• SMILES: COc1cc2nc(C)cc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCCN(C)C1CC1
• InChI: InChI=1S/C26H31F3N4O2/c1-15-9-22(32-16(2)17-10-18(26(27,28)29)12-19(30)11-17)21-13-25(24(34-4)14-23(21)31-15)35-8-7-33(3)20-5-6-20/h9-14,16,20H,5-8,30H2,1-4H3,(H,31,32)/t16-/m1/s1
• InChIKey: VIJHKGIKJJXQAC-MRXNPFEDSA-N
• XLogP: 5.80
• TPSA: 72.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[2-[cyclopropyl(methyl)amino]ethoxy]-7-methoxy-2-methylquinolin-4-amine?

The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[2-[cyclopropyl(methyl)amino]ethoxy]-7-methoxy-2-methylquinolin-4-amine (CID 164873146) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[2-[cyclopropyl(methyl)amino]ethoxy]-7-methoxy-2-methylquinolin-4-amine.

What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[2-[cyclopropyl(methyl)amino]ethoxy]-7-methoxy-2-methylquinolin-4-amine?

The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[2-[cyclopropyl(methyl)amino]ethoxy]-7-methoxy-2-methylquinolin-4-amine is COc1cc2nc(C)cc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCCN(C)C1CC1.

What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[2-[cyclopropyl(methyl)amino]ethoxy]-7-methoxy-2-methylquinolin-4-amine?

The InChIKey is VIJHKGIKJJXQAC-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H31F3N4O2/c1-15-9-22(32-16(2)17-10-18(26(27,28)29)12-19(30)11-17)21-13-25(24(34-4)14-23(21)31-15)35-8-7-33(3)20-5-6-20/h9-14,16,20H,5-8,30H2,1-4H3,(H,31,32)/t16-/m1/s1.

What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[2-[cyclopropyl(methyl)amino]ethoxy]-7-methoxy-2-methylquinolin-4-amine?

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[2-[cyclopropyl(methyl)amino]ethoxy]-7-methoxy-2-methylquinolin-4-amine has a molecular weight of 488.55 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[2-[cyclopropyl(methyl)amino]ethoxy]-7-methoxy-2-methylquinolin-4-amine is sourced from PubChem (CID 164873146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).