N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide;dihydrochloride

C26H34Cl2F3N3O — CID 130272676

About N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide;dihydrochloride

N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide;dihydrochloride (PubChem CID 130272676) has the molecular formula C26H34Cl2F3N3O and a molecular weight of 532.48 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide;dihydrochloride.

Molecular Properties

• Compound Name: N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide;dihydrochloride
• PubChem CID: 130272676
• Molecular Formula: C26H34Cl2F3N3O
• Molecular Weight: 532.48 g/mol
• Exact Mass: 531.20
• IUPAC Name: N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide;dihydrochloride
• SMILES: CN1CCC(N(Cc2ccccc2C(F)(F)F)C(=O)CCc2cccc3c2CCNC3)CC1.Cl.Cl
• InChI: InChI=1S/C26H32F3N3O.2ClH/c1-31-15-12-22(13-16-31)32(18-21-5-2-3-8-24(21)26(27,28)29)25(33)10-9-19-6-4-7-20-17-30-14-11-23(19)20;;/h2-8,22,30H,9-18H2,1H3;2*1H
• InChIKey: GUIXVJZKKPDPGZ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide;dihydrochloride?

The IUPAC name of N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide;dihydrochloride (CID 130272676) is N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide;dihydrochloride.

What is the SMILES notation for N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide;dihydrochloride?

The canonical SMILES for N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide;dihydrochloride is CN1CCC(N(Cc2ccccc2C(F)(F)F)C(=O)CCc2cccc3c2CCNC3)CC1.Cl.Cl.

What is the InChIKey of N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide;dihydrochloride?

The InChIKey is GUIXVJZKKPDPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O.2ClH/c1-31-15-12-22(13-16-31)32(18-21-5-2-3-8-24(21)26(27,28)29)25(33)10-9-19-6-4-7-20-17-30-14-11-23(19)20;;/h2-8,22,30H,9-18H2,1H3;2*1H.

What are the key properties of N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide;dihydrochloride?

N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide;dihydrochloride has a molecular weight of 532.48 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide;dihydrochloride is sourced from PubChem (CID 130272676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).