N'-(7-chloroquinolin-4-yl)-N-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]ethane-1,2-diamine;hydrochloride

C25H24Cl2F3N3O2 — CID 45263890

About N'-(7-chloroquinolin-4-yl)-N-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]ethane-1,2-diamine;hydrochloride

N'-(7-chloroquinolin-4-yl)-N-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 45263890) has the molecular formula C25H24Cl2F3N3O2 and a molecular weight of 526.39 g/mol. Its IUPAC name is N'-(7-chloroquinolin-4-yl)-N-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

• Compound Name: N'-(7-chloroquinolin-4-yl)-N-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]ethane-1,2-diamine;hydrochloride
• PubChem CID: 45263890
• Molecular Formula: C25H24Cl2F3N3O2
• Molecular Weight: 526.39 g/mol
• Exact Mass: 525.12
• IUPAC Name: N'-(7-chloroquinolin-4-yl)-N-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]ethane-1,2-diamine;hydrochloride
• SMILES: COc1c(CNCCNc2ccnc3cc(Cl)ccc23)c(C(F)(F)F)c(OC)c2ccccc12.Cl
• InChI: InChI=1S/C25H23ClF3N3O2.ClH/c1-33-23-16-5-3-4-6-17(16)24(34-2)22(25(27,28)29)19(23)14-30-11-12-32-20-9-10-31-21-13-15(26)7-8-18(20)21;/h3-10,13,30H,11-12,14H2,1-2H3,(H,31,32);1H
• InChIKey: UHOKREINKHPNRK-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 55.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.39
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]ethane-1,2-diamine;hydrochloride?

The IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]ethane-1,2-diamine;hydrochloride (CID 45263890) is N'-(7-chloroquinolin-4-yl)-N-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]ethane-1,2-diamine;hydrochloride.

What is the SMILES notation for N'-(7-chloroquinolin-4-yl)-N-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]ethane-1,2-diamine;hydrochloride?

The canonical SMILES for N'-(7-chloroquinolin-4-yl)-N-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]ethane-1,2-diamine;hydrochloride is COc1c(CNCCNc2ccnc3cc(Cl)ccc23)c(C(F)(F)F)c(OC)c2ccccc12.Cl.

What is the InChIKey of N'-(7-chloroquinolin-4-yl)-N-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]ethane-1,2-diamine;hydrochloride?

The InChIKey is UHOKREINKHPNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O2.ClH/c1-33-23-16-5-3-4-6-17(16)24(34-2)22(25(27,28)29)19(23)14-30-11-12-32-20-9-10-31-21-13-15(26)7-8-18(20)21;/h3-10,13,30H,11-12,14H2,1-2H3,(H,31,32);1H.

What are the key properties of N'-(7-chloroquinolin-4-yl)-N-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]ethane-1,2-diamine;hydrochloride?

N'-(7-chloroquinolin-4-yl)-N-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 526.39 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(7-chloroquinolin-4-yl)-N-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 45263890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).