methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[3-[1-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamoyloxy]ethyl]cyclopentyl]methyl-ethylamino]-6-methylquinolin-3-yl]methyl]carbamate

C61H65F12N7O4S — CID 123870515

About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[3-[1-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamoyloxy]ethyl]cyclopentyl]methyl-ethylamino]-6-methylquinolin-3-yl]methyl]carbamate

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[3-[1-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamoyloxy]ethyl]cyclopentyl]methyl-ethylamino]-6-methylquinolin-3-yl]methyl]carbamate (PubChem CID 123870515) has the molecular formula C61H65F12N7O4S and a molecular weight of 1220.28 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[3-[1-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamoyloxy]ethyl]cyclopentyl]methyl-ethylamino]-6-methylquinolin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[3-[1-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamoyloxy]ethyl]cyclopentyl]methyl-ethylamino]-6-methylquinolin-3-yl]methyl]carbamate
• PubChem CID: 123870515
• Molecular Formula: C61H65F12N7O4S
• Molecular Weight: 1220.28 g/mol
• Exact Mass: 1219.46
• IUPAC Name: methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[3-[1-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamoyloxy]ethyl]cyclopentyl]methyl-ethylamino]-6-methylquinolin-3-yl]methyl]carbamate
• SMILES: CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=S)NC(=O)OC(C)C1CCC(CN(CC)c2nc3ccc(C)cc3cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C1
• InChI: InChI=1S/C61H65F12N7O4S/c1-6-77(30-38-12-8-9-13-38)53-45(26-43-14-10-11-15-51(43)74-53)34-79(32-40-22-47(58(62,63)64)28-48(23-40)59(65,66)67)55(85)76-56(81)84-37(4)42-18-17-39(21-42)31-78(7-2)54-46(27-44-20-36(3)16-19-52(44)75-54)35-80(57(82)83-5)33-41-24-49(60(68,69)70)29-50(25-41)61(71,72)73/h10-11,14-16,19-20,22-29,37-39,42H,6-9,12-13,17-18,21,30-35H2,1-5H3,(H,76,81,85)
• InChIKey: WZAUJBDOWADIBV-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 103.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1220.28
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[3-[1-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamoyloxy]ethyl]cyclopentyl]methyl-ethylamino]-6-methylquinolin-3-yl]methyl]carbamate?

The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[3-[1-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamoyloxy]ethyl]cyclopentyl]methyl-ethylamino]-6-methylquinolin-3-yl]methyl]carbamate (CID 123870515) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[3-[1-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamoyloxy]ethyl]cyclopentyl]methyl-ethylamino]-6-methylquinolin-3-yl]methyl]carbamate.

What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[3-[1-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamoyloxy]ethyl]cyclopentyl]methyl-ethylamino]-6-methylquinolin-3-yl]methyl]carbamate?

The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[3-[1-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamoyloxy]ethyl]cyclopentyl]methyl-ethylamino]-6-methylquinolin-3-yl]methyl]carbamate is CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=S)NC(=O)OC(C)C1CCC(CN(CC)c2nc3ccc(C)cc3cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C1.

What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[3-[1-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamoyloxy]ethyl]cyclopentyl]methyl-ethylamino]-6-methylquinolin-3-yl]methyl]carbamate?

The InChIKey is WZAUJBDOWADIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H65F12N7O4S/c1-6-77(30-38-12-8-9-13-38)53-45(26-43-14-10-11-15-51(43)74-53)34-79(32-40-22-47(58(62,63)64)28-48(23-40)59(65,66)67)55(85)76-56(81)84-37(4)42-18-17-39(21-42)31-78(7-2)54-46(27-44-20-36(3)16-19-52(44)75-54)35-80(57(82)83-5)33-41-24-49(60(68,69)70)29-50(25-41)61(71,72)73/h10-11,14-16,19-20,22-29,37-39,42H,6-9,12-13,17-18,21,30-35H2,1-5H3,(H,76,81,85).

What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[3-[1-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamoyloxy]ethyl]cyclopentyl]methyl-ethylamino]-6-methylquinolin-3-yl]methyl]carbamate?

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[3-[1-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamoyloxy]ethyl]cyclopentyl]methyl-ethylamino]-6-methylquinolin-3-yl]methyl]carbamate has a molecular weight of 1220.28 g/mol, XLogP of 16.30, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[3-[1-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamothioyl]carbamoyloxy]ethyl]cyclopentyl]methyl-ethylamino]-6-methylquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 123870515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).