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]-8a-methyl-8H-quinolin-3-yl]methyl]carbamate

C61H67F12N7O4 — CID 144686875

IUPACethyl 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]-8a-methyl-8H-quinolin-3-yl]methyl]carbamate
SMILESCCOC(=O)N(CC1=CC2=CC=CCC2(C)N=C1N1CCN(CC2CCC(COC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)Cc3cc4ccccc4nc3N(CC)CC3CC3)CC2)CC1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C61H67F12N7O4/c1-4-77(33-40-13-14-40)53-45(28-44-10-6-7-12-52(44)74-53)36-80(35-43-26-50(60(68,69)70)31-51(27-43)61(71,72)73)56(82)84-38-41-17-15-39(16-18-41)32-76-20-22-78(23-21-76)54-46(29-47-11-8-9-19-57(47,3)75-54)37-79(55(81)83-5-2)34-42-24-48(58(62,63)64)30-49(25-42)59(65,66)67/h6-12,24-31,39-41H,4-5,13-23,32-38H2,1-3H3
InChIKeyWXHZTZDJZRSVRS-UHFFFAOYSA-N
MW1190.23 g/mol
LogP14.75
Rot. Bonds17

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]-8a-methyl-8H-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]-8a-methyl-8H-quinolin-3-yl]methyl]carbamate (PubChem CID 144686875) 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-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclohexyl]methyl]piperazin-1-yl]-8a-methyl-8H-quinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl 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]-8a-methyl-8H-quinolin-3-yl]methyl]carbamate
PubChem CID144686875
Molecular FormulaC61H67F12N7O4
Molecular Weight1190.23 g/mol
Exact Mass1189.51
IUPAC Nameethyl 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]-8a-methyl-8H-quinolin-3-yl]methyl]carbamate
SMILESCCOC(=O)N(CC1=CC2=CC=CCC2(C)N=C1N1CCN(CC2CCC(COC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)Cc3cc4ccccc4nc3N(CC)CC3CC3)CC2)CC1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C61H67F12N7O4/c1-4-77(33-40-13-14-40)53-45(28-44-10-6-7-12-52(44)74-53)36-80(35-43-26-50(60(68,69)70)31-51(27-43)61(71,72)73)56(82)84-38-41-17-15-39(16-18-41)32-76-20-22-78(23-21-76)54-46(29-47-11-8-9-19-57(47,3)75-54)37-79(55(81)83-5-2)34-42-24-48(58(62,63)64)30-49(25-42)59(65,66)67/h6-12,24-31,39-41H,4-5,13-23,32-38H2,1-3H3
InChIKeyWXHZTZDJZRSVRS-UHFFFAOYSA-N
XLogP14.75
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001190.23
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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]-8a-methyl-8H-quinolin-3-yl]methyl]carbamate with MolForge

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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]-8a-methyl-8H-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]-8a-methyl-8H-quinolin-3-yl]methyl]carbamate (CID 144686875) 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]-8a-methyl-8H-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]-8a-methyl-8H-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]-8a-methyl-8H-quinolin-3-yl]methyl]carbamate is CCOC(=O)N(CC1=CC2=CC=CCC2(C)N=C1N1CCN(CC2CCC(COC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)Cc3cc4ccccc4nc3N(CC)CC3CC3)CC2)CC1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
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]-8a-methyl-8H-quinolin-3-yl]methyl]carbamate?
The InChIKey is WXHZTZDJZRSVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H67F12N7O4/c1-4-77(33-40-13-14-40)53-45(28-44-10-6-7-12-52(44)74-53)36-80(35-43-26-50(60(68,69)70)31-51(27-43)61(71,72)73)56(82)84-38-41-17-15-39(16-18-41)32-76-20-22-78(23-21-76)54-46(29-47-11-8-9-19-57(47,3)75-54)37-79(55(81)83-5-2)34-42-24-48(58(62,63)64)30-49(25-42)59(65,66)67/h6-12,24-31,39-41H,4-5,13-23,32-38H2,1-3H3.
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]-8a-methyl-8H-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]-8a-methyl-8H-quinolin-3-yl]methyl]carbamate has a molecular weight of 1190.23 g/mol, XLogP of 14.75, 17 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]-8a-methyl-8H-quinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 144686875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).