N-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide

C31H41F3N4O — CID 121283352

IUPACN-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCN(CCN(Cc1ccccc1C(F)(F)F)C(=O)CNc1cccc2c1CCN(CC1CC1)C2)C1CCCC1
InChIInChI=1S/C31H41F3N4O/c1-36(26-9-3-4-10-26)17-18-38(22-25-7-2-5-11-28(25)31(32,33)34)30(39)19-35-29-12-6-8-24-21-37(16-15-27(24)29)20-23-13-14-23/h2,5-8,11-12,23,26,35H,3-4,9-10,13-22H2,1H3
InChIKeyIRNVPKBEYCHQEK-UHFFFAOYSA-N
MW542.69 g/mol
LogP5.79
Rot. Bonds11

About N-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide

N-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 121283352) has the molecular formula C31H41F3N4O and a molecular weight of 542.69 g/mol. Its IUPAC name is N-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID121283352
Molecular FormulaC31H41F3N4O
Molecular Weight542.69 g/mol
Exact Mass542.32
IUPAC NameN-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCN(CCN(Cc1ccccc1C(F)(F)F)C(=O)CNc1cccc2c1CCN(CC1CC1)C2)C1CCCC1
InChIInChI=1S/C31H41F3N4O/c1-36(26-9-3-4-10-26)17-18-38(22-25-7-2-5-11-28(25)31(32,33)34)30(39)19-35-29-12-6-8-24-21-37(16-15-27(24)29)20-23-13-14-23/h2,5-8,11-12,23,26,35H,3-4,9-10,13-22H2,1H3
InChIKeyIRNVPKBEYCHQEK-UHFFFAOYSA-N
XLogP5.79
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide with MolForge

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Related Compounds

2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283321
2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283411
2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 130273254
N-[(2-chlorophenyl)methyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide
CID 86343744
tert-butyl 3-[[[2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidine-1-carboxylate
CID 121283260
N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130273276
2-[[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]amino]-N-[2-(dimethylamino)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283380
2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[(2,4-difluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 86345366
N-[[2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-1,4-dioxan-2-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 140711013
1-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]cyclopropane-1-carboxylic acid;N',N'-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 171924326
[5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate
CID 130273205
N-[2-(dimethylamino)ethyl]-2-[(2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 130273316

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of N-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (CID 121283352) is N-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is CN(CCN(Cc1ccccc1C(F)(F)F)C(=O)CNc1cccc2c1CCN(CC1CC1)C2)C1CCCC1.
What is the InChIKey of N-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is IRNVPKBEYCHQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N4O/c1-36(26-9-3-4-10-26)17-18-38(22-25-7-2-5-11-28(25)31(32,33)34)30(39)19-35-29-12-6-8-24-21-37(16-15-27(24)29)20-23-13-14-23/h2,5-8,11-12,23,26,35H,3-4,9-10,13-22H2,1H3.
What are the key properties of N-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
N-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 542.69 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 121283352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).