3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(methylamino)ethoxymethyl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine

C31H38F6N4O — CID 143258742

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(methylamino)ethoxymethyl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(methylamino)ethoxymethyl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine (PubChem CID 143258742) has the molecular formula C31H38F6N4O and a molecular weight of 596.66 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(methylamino)ethoxymethyl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine.

Molecular Properties

• Compound Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(methylamino)ethoxymethyl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine
• PubChem CID: 143258742
• Molecular Formula: C31H38F6N4O
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.29
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(methylamino)ethoxymethyl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine
• SMILES: CCN(CC1CCCC1)c1nc2ccccc2cc1CN(COCCNC)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H38F6N4O/c1-3-41(19-22-8-4-5-9-22)29-25(16-24-10-6-7-11-28(24)39-29)20-40(21-42-13-12-38-2)18-23-14-26(30(32,33)34)17-27(15-23)31(35,36)37/h6-7,10-11,14-17,22,38H,3-5,8-9,12-13,18-21H2,1-2H3
• InChIKey: SGQQHPXLESYRHD-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 40.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(methylamino)ethoxymethyl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine?

The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(methylamino)ethoxymethyl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine (CID 143258742) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(methylamino)ethoxymethyl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine.

What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(methylamino)ethoxymethyl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine?

The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(methylamino)ethoxymethyl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine is CCN(CC1CCCC1)c1nc2ccccc2cc1CN(COCCNC)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(methylamino)ethoxymethyl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine?

The InChIKey is SGQQHPXLESYRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F6N4O/c1-3-41(19-22-8-4-5-9-22)29-25(16-24-10-6-7-11-28(24)39-29)20-40(21-42-13-12-38-2)18-23-14-26(30(32,33)34)17-27(15-23)31(35,36)37/h6-7,10-11,14-17,22,38H,3-5,8-9,12-13,18-21H2,1-2H3.

What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(methylamino)ethoxymethyl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine?

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(methylamino)ethoxymethyl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine has a molecular weight of 596.66 g/mol, XLogP of 7.48, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(methylamino)ethoxymethyl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine is sourced from PubChem (CID 143258742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).