tert-butyl 4-[[[2-[N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate

C37H44F3N3O7 — CID 22135148

About tert-butyl 4-[[[2-[N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[2-[N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 22135148) has the molecular formula C37H44F3N3O7 and a molecular weight of 699.77 g/mol. Its IUPAC name is tert-butyl 4-[[[2-[N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[2-[N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 22135148
• Molecular Formula: C37H44F3N3O7
• Molecular Weight: 699.77 g/mol
• Exact Mass: 699.31
• IUPAC Name: tert-butyl 4-[[[2-[N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate
• SMILES: COc1ccc(C(=O)C(C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)N(Cc2ccc(OC)cc2OC)c2ccccc2C(F)(F)F)cc1
• InChI: InChI=1S/C37H44F3N3O7/c1-36(2,3)50-35(46)42-19-17-24(18-20-42)22-41-34(45)32(33(44)25-11-14-27(47-4)15-12-25)43(30-10-8-7-9-29(30)37(38,39)40)23-26-13-16-28(48-5)21-31(26)49-6/h7-16,21,24,32H,17-20,22-23H2,1-6H3,(H,41,45)
• InChIKey: AGVDJROOZJRYJI-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.77
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-[N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[2-[N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate (CID 22135148) is tert-butyl 4-[[[2-[N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[2-[N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[2-[N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate is COc1ccc(C(=O)C(C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)N(Cc2ccc(OC)cc2OC)c2ccccc2C(F)(F)F)cc1.

What is the InChIKey of tert-butyl 4-[[[2-[N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is AGVDJROOZJRYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N3O7/c1-36(2,3)50-35(46)42-19-17-24(18-20-42)22-41-34(45)32(33(44)25-11-14-27(47-4)15-12-25)43(30-10-8-7-9-29(30)37(38,39)40)23-26-13-16-28(48-5)21-31(26)49-6/h7-16,21,24,32H,17-20,22-23H2,1-6H3,(H,41,45).

What are the key properties of tert-butyl 4-[[[2-[N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[2-[N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 699.77 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[2-[N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 22135148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).