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

C30H33F6N3O2 — CID 75204152

IUPACmethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate
SMILESCCCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C30H33F6N3O2/c1-3-12-38(17-20-8-4-5-9-20)27-23(15-22-10-6-7-11-26(22)37-27)19-39(28(40)41-2)18-21-13-24(29(31,32)33)16-25(14-21)30(34,35)36/h6-7,10-11,13-16,20H,3-5,8-9,12,17-19H2,1-2H3
InChIKeyQFMDFMYAZBTZFI-UHFFFAOYSA-N
MW581.60 g/mol
LogP8.45
Rot. Bonds9

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

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate (PubChem CID 75204152) 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(propyl)amino]quinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate
PubChem CID75204152
Molecular FormulaC30H33F6N3O2
Molecular Weight581.60 g/mol
Exact Mass581.25
IUPAC Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate
SMILESCCCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C30H33F6N3O2/c1-3-12-38(17-20-8-4-5-9-20)27-23(15-22-10-6-7-11-26(22)37-27)19-39(28(40)41-2)18-21-13-24(29(31,32)33)16-25(14-21)30(34,35)36/h6-7,10-11,13-16,20H,3-5,8-9,12,17-19H2,1-2H3
InChIKeyQFMDFMYAZBTZFI-UHFFFAOYSA-N
XLogP8.45
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.60
LogP ≤ 58.45
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(propyl)amino]quinolin-3-yl]methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate (CID 75204152) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate is CCCN(CC1CCCC1)c1nc2ccccc2cc1CN(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(propyl)amino]quinolin-3-yl]methyl]carbamate?
The InChIKey is QFMDFMYAZBTZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6N3O2/c1-3-12-38(17-20-8-4-5-9-20)27-23(15-22-10-6-7-11-26(22)37-27)19-39(28(40)41-2)18-21-13-24(29(31,32)33)16-25(14-21)30(34,35)36/h6-7,10-11,13-16,20H,3-5,8-9,12,17-19H2,1-2H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate has a molecular weight of 581.60 g/mol, XLogP of 8.45, 9 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(propyl)amino]quinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 75204152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).