N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(5-methyl-1H-pyrazol-3-yl)oxy]propan-1-amine;2,2,2-trifluoroacetic acid

C31H30ClF6N3O3 — CID 87963237

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(5-methyl-1H-pyrazol-3-yl)oxy]propan-1-amine;2,2,2-trifluoroacetic acid

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(5-methyl-1H-pyrazol-3-yl)oxy]propan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 87963237) has the molecular formula C31H30ClF6N3O3 and a molecular weight of 642.04 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(5-methyl-1H-pyrazol-3-yl)oxy]propan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(5-methyl-1H-pyrazol-3-yl)oxy]propan-1-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 87963237
• Molecular Formula: C31H30ClF6N3O3
• Molecular Weight: 642.04 g/mol
• Exact Mass: 641.19
• IUPAC Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(5-methyl-1H-pyrazol-3-yl)oxy]propan-1-amine;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)n[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H29ClF3N3O.C2HF3O2/c1-21-18-27(35-34-21)37-17-9-16-36(19-24-14-8-15-26(28(24)30)29(31,32)33)20-25(22-10-4-2-5-11-22)23-12-6-3-7-13-23;3-2(4,5)1(6)7/h2-8,10-15,18,25H,9,16-17,19-20H2,1H3,(H,34,35);(H,6,7)
• InChIKey: ICSJTFSPNKCJHE-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.04
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(5-methyl-1H-pyrazol-3-yl)oxy]propan-1-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(5-methyl-1H-pyrazol-3-yl)oxy]propan-1-amine;2,2,2-trifluoroacetic acid (CID 87963237) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(5-methyl-1H-pyrazol-3-yl)oxy]propan-1-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(5-methyl-1H-pyrazol-3-yl)oxy]propan-1-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(5-methyl-1H-pyrazol-3-yl)oxy]propan-1-amine;2,2,2-trifluoroacetic acid is Cc1cc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)n[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(5-methyl-1H-pyrazol-3-yl)oxy]propan-1-amine;2,2,2-trifluoroacetic acid?

The InChIKey is ICSJTFSPNKCJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N3O.C2HF3O2/c1-21-18-27(35-34-21)37-17-9-16-36(19-24-14-8-15-26(28(24)30)29(31,32)33)20-25(22-10-4-2-5-11-22)23-12-6-3-7-13-23;3-2(4,5)1(6)7/h2-8,10-15,18,25H,9,16-17,19-20H2,1H3,(H,34,35);(H,6,7).

What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(5-methyl-1H-pyrazol-3-yl)oxy]propan-1-amine;2,2,2-trifluoroacetic acid?

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(5-methyl-1H-pyrazol-3-yl)oxy]propan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 642.04 g/mol, XLogP of 8.13, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(5-methyl-1H-pyrazol-3-yl)oxy]propan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87963237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).