2-[[2-[[2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate

C26H32F3N5O4 — CID 144749975

About 2-[[2-[[2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate

2-[[2-[[2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate (PubChem CID 144749975) has the molecular formula C26H32F3N5O4 and a molecular weight of 535.57 g/mol. Its IUPAC name is 2-[[2-[[2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate.

Molecular Properties

• Compound Name: 2-[[2-[[2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate
• PubChem CID: 144749975
• Molecular Formula: C26H32F3N5O4
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.24
• IUPAC Name: 2-[[2-[[2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate
• SMILES: CCNC(=O)N1CCc2c(cccc2NCC(=O)N(CCOC(=O)NC)Cc2ccccc2C(F)(F)F)C1
• InChI: InChI=1S/C26H32F3N5O4/c1-3-31-24(36)34-12-11-20-18(16-34)8-6-10-22(20)32-15-23(35)33(13-14-38-25(37)30-2)17-19-7-4-5-9-21(19)26(27,28)29/h4-10,32H,3,11-17H2,1-2H3,(H,30,37)(H,31,36)
• InChIKey: WPPRDXQGMRRWOP-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate?

The IUPAC name of 2-[[2-[[2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate (CID 144749975) is 2-[[2-[[2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate.

What is the SMILES notation for 2-[[2-[[2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate?

The canonical SMILES for 2-[[2-[[2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate is CCNC(=O)N1CCc2c(cccc2NCC(=O)N(CCOC(=O)NC)Cc2ccccc2C(F)(F)F)C1.

What is the InChIKey of 2-[[2-[[2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate?

The InChIKey is WPPRDXQGMRRWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O4/c1-3-31-24(36)34-12-11-20-18(16-34)8-6-10-22(20)32-15-23(35)33(13-14-38-25(37)30-2)17-19-7-4-5-9-21(19)26(27,28)29/h4-10,32H,3,11-17H2,1-2H3,(H,30,37)(H,31,36).

What are the key properties of 2-[[2-[[2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate?

2-[[2-[[2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate has a molecular weight of 535.57 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate is sourced from PubChem (CID 144749975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).