ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[1-cyclopentylethyl(methyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamate

C31H34F6N4O2S — CID 87868535

About ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[1-cyclopentylethyl(methyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamate

ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[1-cyclopentylethyl(methyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamate (PubChem CID 87868535) has the molecular formula C31H34F6N4O2S and a molecular weight of 640.69 g/mol. Its IUPAC name is ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[1-cyclopentylethyl(methyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[1-cyclopentylethyl(methyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamate
• PubChem CID: 87868535
• Molecular Formula: C31H34F6N4O2S
• Molecular Weight: 640.69 g/mol
• Exact Mass: 640.23
• IUPAC Name: ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[1-cyclopentylethyl(methyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamate
• SMILES: CCOC(=O)NC(=S)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(C)C(C)C1CCCC1
• InChI: InChI=1S/C31H34F6N4O2S/c1-4-43-29(42)39-28(44)41(17-20-13-24(30(32,33)34)16-25(14-20)31(35,36)37)18-23-15-22-11-7-8-12-26(22)38-27(23)40(3)19(2)21-9-5-6-10-21/h7-8,11-16,19,21H,4-6,9-10,17-18H2,1-3H3,(H,39,42,44)
• InChIKey: LOGGCQOLIBPBIO-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.69
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[1-cyclopentylethyl(methyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamate?

The IUPAC name of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[1-cyclopentylethyl(methyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamate (CID 87868535) is ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[1-cyclopentylethyl(methyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamate.

What is the SMILES notation for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[1-cyclopentylethyl(methyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamate?

The canonical SMILES for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[1-cyclopentylethyl(methyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamate is CCOC(=O)NC(=S)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(C)C(C)C1CCCC1.

What is the InChIKey of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[1-cyclopentylethyl(methyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamate?

The InChIKey is LOGGCQOLIBPBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F6N4O2S/c1-4-43-29(42)39-28(44)41(17-20-13-24(30(32,33)34)16-25(14-20)31(35,36)37)18-23-15-22-11-7-8-12-26(22)38-27(23)40(3)19(2)21-9-5-6-10-21/h7-8,11-16,19,21H,4-6,9-10,17-18H2,1-3H3,(H,39,42,44).

What are the key properties of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[1-cyclopentylethyl(methyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamate?

ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[1-cyclopentylethyl(methyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamate has a molecular weight of 640.69 g/mol, XLogP of 8.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[1-cyclopentylethyl(methyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamate is sourced from PubChem (CID 87868535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).