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

C31H35F6N3O2 — CID 11699931

IUPACethyl 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)OCC
InChIInChI=1S/C31H35F6N3O2/c1-3-13-39(18-21-9-5-6-10-21)28-24(16-23-11-7-8-12-27(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/h7-8,11-12,14-17,21H,3-6,9-10,13,18-20H2,1-2H3
InChIKeyZROXYHJBYVUARA-UHFFFAOYSA-N
MW595.63 g/mol
LogP8.84
Rot. Bonds10

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

ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate (PubChem CID 11699931) has the molecular formula C31H35F6N3O2 and a molecular weight of 595.63 g/mol. Its IUPAC name is ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate
PubChem CID11699931
Molecular FormulaC31H35F6N3O2
Molecular Weight595.63 g/mol
Exact Mass595.26
IUPAC Nameethyl 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)OCC
InChIInChI=1S/C31H35F6N3O2/c1-3-13-39(18-21-9-5-6-10-21)28-24(16-23-11-7-8-12-27(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/h7-8,11-12,14-17,21H,3-6,9-10,13,18-20H2,1-2H3
InChIKeyZROXYHJBYVUARA-UHFFFAOYSA-N
XLogP8.84
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.63
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate (CID 11699931) is ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate?
The canonical SMILES for ethyl 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)OCC.
What is the InChIKey of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate?
The InChIKey is ZROXYHJBYVUARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F6N3O2/c1-3-13-39(18-21-9-5-6-10-21)28-24(16-23-11-7-8-12-27(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/h7-8,11-12,14-17,21H,3-6,9-10,13,18-20H2,1-2H3.
What are the key properties of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate?
ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate has a molecular weight of 595.63 g/mol, XLogP of 8.84, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(propyl)amino]quinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 11699931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).