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

C26H32Cl2F3N3O — CID 130273720

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

(E)-N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride (PubChem CID 130273720) has the molecular formula C26H32Cl2F3N3O and a molecular weight of 530.46 g/mol. Its IUPAC name is (E)-N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride.

Molecular Properties

• Compound Name: (E)-N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride
• PubChem CID: 130273720
• Molecular Formula: C26H32Cl2F3N3O
• Molecular Weight: 530.46 g/mol
• Exact Mass: 529.19
• IUPAC Name: (E)-N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride
• SMILES: CN1CCC(N(Cc2ccccc2C(F)(F)F)C(=O)/C=C/c2cccc3c2CCNC3)CC1.Cl.Cl
• InChI: InChI=1S/C26H30F3N3O.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;;/h2-10,22,30H,11-18H2,1H3;2*1H/b10-9+
• InChIKey: MSGCQJVHRCUCIK-TTWKNDKESA-N
• XLogP: 5.33
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.46
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride (CID 130273720) is (E)-N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride.

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

The canonical SMILES for (E)-N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride is CN1CCC(N(Cc2ccccc2C(F)(F)F)C(=O)/C=C/c2cccc3c2CCNC3)CC1.Cl.Cl.

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

The InChIKey is MSGCQJVHRCUCIK-TTWKNDKESA-N. The full InChI is InChI=1S/C26H30F3N3O.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;;/h2-10,22,30H,11-18H2,1H3;2*1H/b10-9+;;.

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

(E)-N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride has a molecular weight of 530.46 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(1-methylpiperidin-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride is sourced from PubChem (CID 130273720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).