ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate

C60H63F12N7O4 — CID 123696792

About ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate

ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate (PubChem CID 123696792) has the molecular formula C60H63F12N7O4 and a molecular weight of 1174.18 g/mol. Its IUPAC name is ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate
• PubChem CID: 123696792
• Molecular Formula: C60H63F12N7O4
• Molecular Weight: 1174.18 g/mol
• Exact Mass: 1173.47
• IUPAC Name: ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate
• SMILES: CCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N1CCN(CC2CCC(COC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)Cc3cc4ccccc4nc3N(CC)CC3CC3)CC2)CC1
• InChI: InChI=1S/C60H63F12N7O4/c1-3-76(32-39-13-14-39)53-45(27-43-9-5-7-11-51(43)73-53)35-79(34-42-25-49(59(67,68)69)30-50(26-42)60(70,71)72)56(81)83-37-40-17-15-38(16-18-40)31-75-19-21-77(22-20-75)54-46(28-44-10-6-8-12-52(44)74-54)36-78(55(80)82-4-2)33-41-23-47(57(61,62)63)29-48(24-41)58(64,65)66/h5-12,23-30,38-40H,3-4,13-22,31-37H2,1-2H3
• InChIKey: JCSKYWOSRCXXOZ-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 94.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1174.18
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate?

The IUPAC name of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate (CID 123696792) is ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate.

What is the SMILES notation for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate?

The canonical SMILES for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate is CCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N1CCN(CC2CCC(COC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)Cc3cc4ccccc4nc3N(CC)CC3CC3)CC2)CC1.

What is the InChIKey of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate?

The InChIKey is JCSKYWOSRCXXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H63F12N7O4/c1-3-76(32-39-13-14-39)53-45(27-43-9-5-7-11-51(43)73-53)35-79(34-42-25-49(59(67,68)69)30-50(26-42)60(70,71)72)56(81)83-37-40-17-15-38(16-18-40)31-75-19-21-77(22-20-75)54-46(28-44-10-6-8-12-52(44)74-54)36-78(55(80)82-4-2)33-41-23-47(57(61,62)63)29-48(24-41)58(64,65)66/h5-12,23-30,38-40H,3-4,13-22,31-37H2,1-2H3.

What are the key properties of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate?

ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate has a molecular weight of 1174.18 g/mol, XLogP of 15.02, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 123696792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).