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

C61H67F12N7O4 — CID 126693149

IUPACethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxyethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate
SMILESCCCCN(CC)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCCC1CCC(CN2CCN(c3nc4ccccc4cc3CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)OCC)CC2)CC1
InChIInChI=1S/C61H67F12N7O4/c1-4-7-21-77(5-2)54-46(31-44-12-8-10-14-52(44)74-54)38-80(37-43-29-50(60(68,69)70)34-51(30-43)61(71,72)73)57(82)84-26-20-40-16-18-41(19-17-40)35-76-22-24-78(25-23-76)55-47(32-45-13-9-11-15-53(45)75-55)39-79(56(81)83-6-3)36-42-27-48(58(62,63)64)33-49(28-42)59(65,66)67/h8-15,27-34,40-41H,4-7,16-26,35-39H2,1-3H3
InChIKeyPUMBNMFHADFYSI-UHFFFAOYSA-N
MW1190.23 g/mol
LogP15.80
Rot. Bonds20

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

ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxyethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate (PubChem CID 126693149) has the molecular formula C61H67F12N7O4 and a molecular weight of 1190.23 g/mol. Its IUPAC name is ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxyethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxyethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate
PubChem CID126693149
Molecular FormulaC61H67F12N7O4
Molecular Weight1190.23 g/mol
Exact Mass1189.51
IUPAC Nameethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxyethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate
SMILESCCCCN(CC)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCCC1CCC(CN2CCN(c3nc4ccccc4cc3CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)OCC)CC2)CC1
InChIInChI=1S/C61H67F12N7O4/c1-4-7-21-77(5-2)54-46(31-44-12-8-10-14-52(44)74-54)38-80(37-43-29-50(60(68,69)70)34-51(30-43)61(71,72)73)57(82)84-26-20-40-16-18-41(19-17-40)35-76-22-24-78(25-23-76)55-47(32-45-13-9-11-15-53(45)75-55)39-79(56(81)83-6-3)36-42-27-48(58(62,63)64)33-49(28-42)59(65,66)67/h8-15,27-34,40-41H,4-7,16-26,35-39H2,1-3H3
InChIKeyPUMBNMFHADFYSI-UHFFFAOYSA-N
XLogP15.80
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001190.23
LogP ≤ 515.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxyethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxyethyl]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-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxyethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate (CID 126693149) is ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxyethyl]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-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxyethyl]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-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxyethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate is CCCCN(CC)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCCC1CCC(CN2CCN(c3nc4ccccc4cc3CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)OCC)CC2)CC1.
What is the InChIKey of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxyethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate?
The InChIKey is PUMBNMFHADFYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H67F12N7O4/c1-4-7-21-77(5-2)54-46(31-44-12-8-10-14-52(44)74-54)38-80(37-43-29-50(60(68,69)70)34-51(30-43)61(71,72)73)57(82)84-26-20-40-16-18-41(19-17-40)35-76-22-24-78(25-23-76)55-47(32-45-13-9-11-15-53(45)75-55)39-79(56(81)83-6-3)36-42-27-48(58(62,63)64)33-49(28-42)59(65,66)67/h8-15,27-34,40-41H,4-7,16-26,35-39H2,1-3H3.
What are the key properties of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxyethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate?
ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxyethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate has a molecular weight of 1190.23 g/mol, XLogP of 15.80, 20 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-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxyethyl]cyclohexyl]methyl]piperazin-1-yl]quinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 126693149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).