methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]carbamate

C30H33F6N3O2 — CID 11635606

IUPACmethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]carbamate
SMILESCCN(CC1CCCC1)c1nc2ccc(C)cc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C30H33F6N3O2/c1-4-38(16-20-7-5-6-8-20)27-23(14-22-11-19(2)9-10-26(22)37-27)18-39(28(40)41-3)17-21-12-24(29(31,32)33)15-25(13-21)30(34,35)36/h9-15,20H,4-8,16-18H2,1-3H3
InChIKeyFUERTWOVMCBAIC-UHFFFAOYSA-N
MW581.60 g/mol
LogP8.37
Rot. Bonds8

About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]carbamate

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]carbamate (PubChem CID 11635606) has the molecular formula C30H33F6N3O2 and a molecular weight of 581.60 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]carbamate
PubChem CID11635606
Molecular FormulaC30H33F6N3O2
Molecular Weight581.60 g/mol
Exact Mass581.25
IUPAC Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]carbamate
SMILESCCN(CC1CCCC1)c1nc2ccc(C)cc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C30H33F6N3O2/c1-4-38(16-20-7-5-6-8-20)27-23(14-22-11-19(2)9-10-26(22)37-27)18-39(28(40)41-3)17-21-12-24(29(31,32)33)15-25(13-21)30(34,35)36/h9-15,20H,4-8,16-18H2,1-3H3
InChIKeyFUERTWOVMCBAIC-UHFFFAOYSA-N
XLogP8.37
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.60
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]carbamate (CID 11635606) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]carbamate is CCN(CC1CCCC1)c1nc2ccc(C)cc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]carbamate?
The InChIKey is FUERTWOVMCBAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6N3O2/c1-4-38(16-20-7-5-6-8-20)27-23(14-22-11-19(2)9-10-26(22)37-27)18-39(28(40)41-3)17-21-12-24(29(31,32)33)15-25(13-21)30(34,35)36/h9-15,20H,4-8,16-18H2,1-3H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]carbamate has a molecular weight of 581.60 g/mol, XLogP of 8.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 11635606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).