ethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate

C31H29F6N3O2 — CID 57486792

IUPACethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
SMILESCCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)Cc1ccccc1
InChIInChI=1S/C31H29F6N3O2/c1-3-39(18-21-10-6-5-7-11-21)28-24(16-23-12-8-9-13-27(23)38-28)20-40(29(41)42-4-2)19-22-14-25(30(32,33)34)17-26(15-22)31(35,36)37/h5-17H,3-4,18-20H2,1-2H3
InChIKeyLBWYPIAIMYIIRQ-UHFFFAOYSA-N
MW589.58 g/mol
LogP8.46
Rot. Bonds9

About ethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate

ethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 57486792) has the molecular formula C31H29F6N3O2 and a molecular weight of 589.58 g/mol. Its IUPAC name is ethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID57486792
Molecular FormulaC31H29F6N3O2
Molecular Weight589.58 g/mol
Exact Mass589.22
IUPAC Nameethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
SMILESCCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)Cc1ccccc1
InChIInChI=1S/C31H29F6N3O2/c1-3-39(18-21-10-6-5-7-11-21)28-24(16-23-12-8-9-13-27(23)38-28)20-40(29(41)42-4-2)19-22-14-25(30(32,33)34)17-26(15-22)31(35,36)37/h5-17H,3-4,18-20H2,1-2H3
InChIKeyLBWYPIAIMYIIRQ-UHFFFAOYSA-N
XLogP8.46
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.58
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of ethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate (CID 57486792) is ethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for ethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate is CCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)Cc1ccccc1.
What is the InChIKey of ethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is LBWYPIAIMYIIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N3O2/c1-3-39(18-21-10-6-5-7-11-21)28-24(16-23-12-8-9-13-27(23)38-28)20-40(29(41)42-4-2)19-22-14-25(30(32,33)34)17-26(15-22)31(35,36)37/h5-17H,3-4,18-20H2,1-2H3.
What are the key properties of ethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
ethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 589.58 g/mol, XLogP of 8.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 57486792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).