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

C28H34F3N3O3 — CID 140711013

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

N-[[2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-1,4-dioxan-2-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 140711013) has the molecular formula C28H34F3N3O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[[2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-1,4-dioxan-2-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-1,4-dioxan-2-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
• PubChem CID: 140711013
• Molecular Formula: C28H34F3N3O3
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.26
• IUPAC Name: N-[[2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-1,4-dioxan-2-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
• SMILES: CC(=O)N(Cc1ccccc1C(F)(F)F)CC1(Nc2cccc3c2CCN(CC2CC2)C3)COCCO1
• InChI: InChI=1S/C28H34F3N3O3/c1-20(35)34(17-23-5-2-3-7-25(23)28(29,30)31)18-27(19-36-13-14-37-27)32-26-8-4-6-22-16-33(12-11-24(22)26)15-21-9-10-21/h2-8,21,32H,9-19H2,1H3
• InChIKey: URKFACDCEYAVPX-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-1,4-dioxan-2-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?

The IUPAC name of 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) is N-[[2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-1,4-dioxan-2-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.

What is the SMILES notation for N-[[2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-1,4-dioxan-2-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?

The canonical SMILES for N-[[2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-1,4-dioxan-2-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is CC(=O)N(Cc1ccccc1C(F)(F)F)CC1(Nc2cccc3c2CCN(CC2CC2)C3)COCCO1.

What is the InChIKey of N-[[2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-1,4-dioxan-2-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?

The InChIKey is URKFACDCEYAVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O3/c1-20(35)34(17-23-5-2-3-7-25(23)28(29,30)31)18-27(19-36-13-14-37-27)32-26-8-4-6-22-16-33(12-11-24(22)26)15-21-9-10-21/h2-8,21,32H,9-19H2,1H3.

What are the key properties of N-[[2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-1,4-dioxan-2-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?

N-[[2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-1,4-dioxan-2-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 517.59 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-1,4-dioxan-2-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 140711013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).