4-N-[2,6-dimethoxy-4-methyl-5-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]oxyquinolin-8-yl]pentane-1,4-diamine

C25H30F3N3O3 — CID 142825925

About 4-N-[2,6-dimethoxy-4-methyl-5-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]oxyquinolin-8-yl]pentane-1,4-diamine

4-N-[2,6-dimethoxy-4-methyl-5-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]oxyquinolin-8-yl]pentane-1,4-diamine (PubChem CID 142825925) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is 4-N-[2,6-dimethoxy-4-methyl-5-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]oxyquinolin-8-yl]pentane-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2,6-dimethoxy-4-methyl-5-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]oxyquinolin-8-yl]pentane-1,4-diamine
• PubChem CID: 142825925
• Molecular Formula: C25H30F3N3O3
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.22
• IUPAC Name: 4-N-[2,6-dimethoxy-4-methyl-5-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]oxyquinolin-8-yl]pentane-1,4-diamine
• SMILES: COc1cc(C)c2c(OC3=CC=CC(C(F)(F)F)=CC3)c(OC)cc(NC(C)CCCN)c2n1
• InChI: InChI=1S/C25H30F3N3O3/c1-15-13-21(33-4)31-23-19(30-16(2)7-6-12-29)14-20(32-3)24(22(15)23)34-18-9-5-8-17(10-11-18)25(26,27)28/h5,8-10,13-14,16,30H,6-7,11-12,29H2,1-4H3
• InChIKey: SWYVRHWNRTWASU-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 78.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N-[2,6-dimethoxy-4-methyl-5-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]oxyquinolin-8-yl]pentane-1,4-diamine?

The IUPAC name of 4-N-[2,6-dimethoxy-4-methyl-5-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]oxyquinolin-8-yl]pentane-1,4-diamine (CID 142825925) is 4-N-[2,6-dimethoxy-4-methyl-5-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]oxyquinolin-8-yl]pentane-1,4-diamine.

What is the SMILES notation for 4-N-[2,6-dimethoxy-4-methyl-5-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]oxyquinolin-8-yl]pentane-1,4-diamine?

The canonical SMILES for 4-N-[2,6-dimethoxy-4-methyl-5-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]oxyquinolin-8-yl]pentane-1,4-diamine is COc1cc(C)c2c(OC3=CC=CC(C(F)(F)F)=CC3)c(OC)cc(NC(C)CCCN)c2n1.

What is the InChIKey of 4-N-[2,6-dimethoxy-4-methyl-5-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]oxyquinolin-8-yl]pentane-1,4-diamine?

The InChIKey is SWYVRHWNRTWASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-15-13-21(33-4)31-23-19(30-16(2)7-6-12-29)14-20(32-3)24(22(15)23)34-18-9-5-8-17(10-11-18)25(26,27)28/h5,8-10,13-14,16,30H,6-7,11-12,29H2,1-4H3.

What are the key properties of 4-N-[2,6-dimethoxy-4-methyl-5-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]oxyquinolin-8-yl]pentane-1,4-diamine?

4-N-[2,6-dimethoxy-4-methyl-5-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]oxyquinolin-8-yl]pentane-1,4-diamine has a molecular weight of 477.53 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2,6-dimethoxy-4-methyl-5-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]oxyquinolin-8-yl]pentane-1,4-diamine is sourced from PubChem (CID 142825925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).