ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl-ethylamino]quinolin-3-yl]methyl]carbamoyl]oxyhexyl-ethylamino]quinolin-3-yl]methyl]carbamate

C86H89F18N9O6 — CID 126693133

IUPACethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl-ethylamino]quinolin-3-yl]methyl]carbamoyl]oxyhexyl-ethylamino]quinolin-3-yl]methyl]carbamate
SMILESCCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CCCCCCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCC(COC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3ccccc3nc2N(CC)CC2CC2)C1
InChIInChI=1S/C86H89F18N9O6/c1-5-108(75-63(39-60-22-11-14-25-72(60)105-75)50-111(78(114)117-8-4)47-57-33-66(81(87,88)89)42-67(34-57)82(90,91)92)30-17-9-10-18-31-118-79(115)112(48-58-35-68(83(93,94)95)43-69(36-58)84(96,97)98)51-64-40-61-23-13-16-27-74(61)107-77(64)110(7-3)46-55-20-19-21-56(32-55)53-119-80(116)113(49-59-37-70(85(99,100)101)44-71(38-59)86(102,103)104)52-65-41-62-24-12-15-26-73(62)106-76(65)109(6-2)45-54-28-29-54/h11-16,22-27,33-44,54-56H,5-10,17-21,28-32,45-53H2,1-4H3
InChIKeyCTCDFRPNTXWQFM-UHFFFAOYSA-N
MW1686.68 g/mol
LogP23.54
Rot. Bonds32

About ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl-ethylamino]quinolin-3-yl]methyl]carbamoyl]oxyhexyl-ethylamino]quinolin-3-yl]methyl]carbamate

ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl-ethylamino]quinolin-3-yl]methyl]carbamoyl]oxyhexyl-ethylamino]quinolin-3-yl]methyl]carbamate (PubChem CID 126693133) has the molecular formula C86H89F18N9O6 and a molecular weight of 1686.68 g/mol. Its IUPAC name is ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl-ethylamino]quinolin-3-yl]methyl]carbamoyl]oxyhexyl-ethylamino]quinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl-ethylamino]quinolin-3-yl]methyl]carbamoyl]oxyhexyl-ethylamino]quinolin-3-yl]methyl]carbamate
PubChem CID126693133
Molecular FormulaC86H89F18N9O6
Molecular Weight1686.68 g/mol
Exact Mass1685.66
IUPAC Nameethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl-ethylamino]quinolin-3-yl]methyl]carbamoyl]oxyhexyl-ethylamino]quinolin-3-yl]methyl]carbamate
SMILESCCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CCCCCCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCC(COC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3ccccc3nc2N(CC)CC2CC2)C1
InChIInChI=1S/C86H89F18N9O6/c1-5-108(75-63(39-60-22-11-14-25-72(60)105-75)50-111(78(114)117-8-4)47-57-33-66(81(87,88)89)42-67(34-57)82(90,91)92)30-17-9-10-18-31-118-79(115)112(48-58-35-68(83(93,94)95)43-69(36-58)84(96,97)98)51-64-40-61-23-13-16-27-74(61)107-77(64)110(7-3)46-55-20-19-21-56(32-55)53-119-80(116)113(49-59-37-70(85(99,100)101)44-71(38-59)86(102,103)104)52-65-41-62-24-12-15-26-73(62)106-76(65)109(6-2)45-54-28-29-54/h11-16,22-27,33-44,54-56H,5-10,17-21,28-32,45-53H2,1-4H3
InChIKeyCTCDFRPNTXWQFM-UHFFFAOYSA-N
XLogP23.54
TPSA137.01 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001686.68
LogP ≤ 523.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl-ethylamino]quinolin-3-yl]methyl]carbamoyl]oxyhexyl-ethylamino]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-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl-ethylamino]quinolin-3-yl]methyl]carbamoyl]oxyhexyl-ethylamino]quinolin-3-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl-ethylamino]quinolin-3-yl]methyl]carbamoyl]oxyhexyl-ethylamino]quinolin-3-yl]methyl]carbamate (CID 126693133) is ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl-ethylamino]quinolin-3-yl]methyl]carbamoyl]oxyhexyl-ethylamino]quinolin-3-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl-ethylamino]quinolin-3-yl]methyl]carbamoyl]oxyhexyl-ethylamino]quinolin-3-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl-ethylamino]quinolin-3-yl]methyl]carbamoyl]oxyhexyl-ethylamino]quinolin-3-yl]methyl]carbamate is CCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CCCCCCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCC(COC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3ccccc3nc2N(CC)CC2CC2)C1.
What is the InChIKey of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl-ethylamino]quinolin-3-yl]methyl]carbamoyl]oxyhexyl-ethylamino]quinolin-3-yl]methyl]carbamate?
The InChIKey is CTCDFRPNTXWQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H89F18N9O6/c1-5-108(75-63(39-60-22-11-14-25-72(60)105-75)50-111(78(114)117-8-4)47-57-33-66(81(87,88)89)42-67(34-57)82(90,91)92)30-17-9-10-18-31-118-79(115)112(48-58-35-68(83(93,94)95)43-69(36-58)84(96,97)98)51-64-40-61-23-13-16-27-74(61)107-77(64)110(7-3)46-55-20-19-21-56(32-55)53-119-80(116)113(49-59-37-70(85(99,100)101)44-71(38-59)86(102,103)104)52-65-41-62-24-12-15-26-73(62)106-76(65)109(6-2)45-54-28-29-54/h11-16,22-27,33-44,54-56H,5-10,17-21,28-32,45-53H2,1-4H3.
What are the key properties of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl-ethylamino]quinolin-3-yl]methyl]carbamoyl]oxyhexyl-ethylamino]quinolin-3-yl]methyl]carbamate?
ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl-ethylamino]quinolin-3-yl]methyl]carbamoyl]oxyhexyl-ethylamino]quinolin-3-yl]methyl]carbamate has a molecular weight of 1686.68 g/mol, XLogP of 23.54, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl-ethylamino]quinolin-3-yl]methyl]carbamoyl]oxyhexyl-ethylamino]quinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 126693133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).