acetaldehyde;N,N-dimethyl-2-[1-(5-methylnaphthalen-1-yl)isoquinolin-5-yl]ethanamine;N-ethyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide

C37H44F6N4O2 — CID 170588039

About acetaldehyde;N,N-dimethyl-2-[1-(5-methylnaphthalen-1-yl)isoquinolin-5-yl]ethanamine;N-ethyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide

acetaldehyde;N,N-dimethyl-2-[1-(5-methylnaphthalen-1-yl)isoquinolin-5-yl]ethanamine;N-ethyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide (PubChem CID 170588039) has the molecular formula C37H44F6N4O2 and a molecular weight of 690.77 g/mol. Its IUPAC name is acetaldehyde;N,N-dimethyl-2-[1-(5-methylnaphthalen-1-yl)isoquinolin-5-yl]ethanamine;N-ethyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: acetaldehyde;N,N-dimethyl-2-[1-(5-methylnaphthalen-1-yl)isoquinolin-5-yl]ethanamine;N-ethyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide
• PubChem CID: 170588039
• Molecular Formula: C37H44F6N4O2
• Molecular Weight: 690.77 g/mol
• Exact Mass: 690.34
• IUPAC Name: acetaldehyde;N,N-dimethyl-2-[1-(5-methylnaphthalen-1-yl)isoquinolin-5-yl]ethanamine;N-ethyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide
• SMILES: CC=O.CCNC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1.Cc1cccc2c(-c3nccc4c(CCN(C)C)cccc34)cccc12
• InChI: InChI=1S/C24H24N2.C11H16F6N2O.C2H4O/c1-17-7-4-10-21-19(17)9-6-12-23(21)24-22-11-5-8-18(14-16-26(2)3)20(22)13-15-25-24;1-2-18-8(20)9(11(15,16)17)3-5-19(6-4-9)7-10(12,13)14;1-2-3/h4-13,15H,14,16H2,1-3H3;2-7H2,1H3,(H,18,20);2H,1H3
• InChIKey: VMIOCKLQNOXVBJ-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.77
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N,N-dimethyl-2-[1-(5-methylnaphthalen-1-yl)isoquinolin-5-yl]ethanamine;N-ethyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide?

The IUPAC name of acetaldehyde;N,N-dimethyl-2-[1-(5-methylnaphthalen-1-yl)isoquinolin-5-yl]ethanamine;N-ethyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide (CID 170588039) is acetaldehyde;N,N-dimethyl-2-[1-(5-methylnaphthalen-1-yl)isoquinolin-5-yl]ethanamine;N-ethyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide.

What is the SMILES notation for acetaldehyde;N,N-dimethyl-2-[1-(5-methylnaphthalen-1-yl)isoquinolin-5-yl]ethanamine;N-ethyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide?

The canonical SMILES for acetaldehyde;N,N-dimethyl-2-[1-(5-methylnaphthalen-1-yl)isoquinolin-5-yl]ethanamine;N-ethyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide is CC=O.CCNC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1.Cc1cccc2c(-c3nccc4c(CCN(C)C)cccc34)cccc12.

What is the InChIKey of acetaldehyde;N,N-dimethyl-2-[1-(5-methylnaphthalen-1-yl)isoquinolin-5-yl]ethanamine;N-ethyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide?

The InChIKey is VMIOCKLQNOXVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2.C11H16F6N2O.C2H4O/c1-17-7-4-10-21-19(17)9-6-12-23(21)24-22-11-5-8-18(14-16-26(2)3)20(22)13-15-25-24;1-2-18-8(20)9(11(15,16)17)3-5-19(6-4-9)7-10(12,13)14;1-2-3/h4-13,15H,14,16H2,1-3H3;2-7H2,1H3,(H,18,20);2H,1H3.

What are the key properties of acetaldehyde;N,N-dimethyl-2-[1-(5-methylnaphthalen-1-yl)isoquinolin-5-yl]ethanamine;N-ethyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide?

acetaldehyde;N,N-dimethyl-2-[1-(5-methylnaphthalen-1-yl)isoquinolin-5-yl]ethanamine;N-ethyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide has a molecular weight of 690.77 g/mol, XLogP of 8.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;N,N-dimethyl-2-[1-(5-methylnaphthalen-1-yl)isoquinolin-5-yl]ethanamine;N-ethyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide is sourced from PubChem (CID 170588039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).