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

C29H38F3N5O — CID 121283411

IUPAC2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CNc1cccc2c1CCN(CC1CC1)C2)N(CCN1CCNCC1)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C29H38F3N5O/c30-29(31,32)26-6-2-1-4-24(26)21-37(17-16-35-14-11-33-12-15-35)28(38)18-34-27-7-3-5-23-20-36(13-10-25(23)27)19-22-8-9-22/h1-7,22,33-34H,8-21H2
InChIKeyZFXCAUVFNBSUJX-UHFFFAOYSA-N
MW529.65 g/mol
LogP3.82
Rot. Bonds10

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

2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 121283411) has the molecular formula C29H38F3N5O and a molecular weight of 529.65 g/mol. Its IUPAC name is 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID121283411
Molecular FormulaC29H38F3N5O
Molecular Weight529.65 g/mol
Exact Mass529.30
IUPAC Name2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CNc1cccc2c1CCN(CC1CC1)C2)N(CCN1CCNCC1)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C29H38F3N5O/c30-29(31,32)26-6-2-1-4-24(26)21-37(17-16-35-14-11-33-12-15-35)28(38)18-34-27-7-3-5-23-20-36(13-10-25(23)27)19-22-8-9-22/h1-7,22,33-34H,8-21H2
InChIKeyZFXCAUVFNBSUJX-UHFFFAOYSA-N
XLogP3.82
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283352
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
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
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-chlorophenyl)methyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide
CID 86343744
2-[[2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-5-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283322
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-[[2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate
CID 144749975
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
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-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate
CID 130272968

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (CID 121283411) is 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is O=C(CNc1cccc2c1CCN(CC1CC1)C2)N(CCN1CCNCC1)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is ZFXCAUVFNBSUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N5O/c30-29(31,32)26-6-2-1-4-24(26)21-37(17-16-35-14-11-33-12-15-35)28(38)18-34-27-7-3-5-23-20-36(13-10-25(23)27)19-22-8-9-22/h1-7,22,33-34H,8-21H2.
What are the key properties of 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 529.65 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 121283411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).