1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[3-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl]quinolin-2-yl]-ethylamino]methyl]cyclopentyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea

C58H59F12N9O2 — CID 126693156

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[3-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl]quinolin-2-yl]-ethylamino]methyl]cyclopentyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[3-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl]quinolin-2-yl]-ethylamino]methyl]cyclopentyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea (PubChem CID 126693156) has the molecular formula C58H59F12N9O2 and a molecular weight of 1142.15 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[3-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl]quinolin-2-yl]-ethylamino]methyl]cyclopentyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[3-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl]quinolin-2-yl]-ethylamino]methyl]cyclopentyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea
• PubChem CID: 126693156
• Molecular Formula: C58H59F12N9O2
• Molecular Weight: 1142.15 g/mol
• Exact Mass: 1141.46
• IUPAC Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[3-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl]quinolin-2-yl]-ethylamino]methyl]cyclopentyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea
• SMILES: CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NC1CCC(CN(CC)c2nc3ccccc3cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnc(C)o2)C1
• InChI: InChI=1S/C58H59F12N9O2/c1-4-76(29-36-12-6-7-13-36)51-42(25-40-14-8-10-16-49(40)72-51)33-78(31-38-20-44(55(59,60)61)27-45(21-38)56(62,63)64)53(80)71-48-19-18-37(24-48)30-77(5-2)52-43(26-41-15-9-11-17-50(41)73-52)34-79(54-75-74-35(3)81-54)32-39-22-46(57(65,66)67)28-47(23-39)58(68,69)70/h8-11,14-17,20-23,25-28,36-37,48H,4-7,12-13,18-19,24,29-34H2,1-3H3,(H,71,80)
• InChIKey: RJJHGPHDSDFJHL-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 106.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1142.15
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[3-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl]quinolin-2-yl]-ethylamino]methyl]cyclopentyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea?

The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[3-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl]quinolin-2-yl]-ethylamino]methyl]cyclopentyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea (CID 126693156) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[3-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl]quinolin-2-yl]-ethylamino]methyl]cyclopentyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea.

What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[3-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl]quinolin-2-yl]-ethylamino]methyl]cyclopentyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea?

The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[3-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl]quinolin-2-yl]-ethylamino]methyl]cyclopentyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea is CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NC1CCC(CN(CC)c2nc3ccccc3cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnc(C)o2)C1.

What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[3-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl]quinolin-2-yl]-ethylamino]methyl]cyclopentyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea?

The InChIKey is RJJHGPHDSDFJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H59F12N9O2/c1-4-76(29-36-12-6-7-13-36)51-42(25-40-14-8-10-16-49(40)72-51)33-78(31-38-20-44(55(59,60)61)27-45(21-38)56(62,63)64)53(80)71-48-19-18-37(24-48)30-77(5-2)52-43(26-41-15-9-11-17-50(41)73-52)34-79(54-75-74-35(3)81-54)32-39-22-46(57(65,66)67)28-47(23-39)58(68,69)70/h8-11,14-17,20-23,25-28,36-37,48H,4-7,12-13,18-19,24,29-34H2,1-3H3,(H,71,80).

What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[3-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl]quinolin-2-yl]-ethylamino]methyl]cyclopentyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea?

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[3-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl]quinolin-2-yl]-ethylamino]methyl]cyclopentyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea has a molecular weight of 1142.15 g/mol, XLogP of 15.18, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[3-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl]quinolin-2-yl]-ethylamino]methyl]cyclopentyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea is sourced from PubChem (CID 126693156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).