tert-butyl 4-[4-(trifluoromethoxy)-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate

C32H38F3N3O3 — CID 21352604

About tert-butyl 4-[4-(trifluoromethoxy)-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate

tert-butyl 4-[4-(trifluoromethoxy)-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate (PubChem CID 21352604) has the molecular formula C32H38F3N3O3 and a molecular weight of 569.67 g/mol. Its IUPAC name is tert-butyl 4-[4-(trifluoromethoxy)-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(trifluoromethoxy)-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
• PubChem CID: 21352604
• Molecular Formula: C32H38F3N3O3
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.29
• IUPAC Name: tert-butyl 4-[4-(trifluoromethoxy)-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
• SMILES: Cc1cc(-c2cncc(CN(c3ccc(OC(F)(F)F)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(C)c1C
• InChI: InChI=1S/C32H38F3N3O3/c1-21-15-25(16-22(2)23(21)3)26-17-24(18-36-19-26)20-38(27-7-9-29(10-8-27)40-32(33,34)35)28-11-13-37(14-12-28)30(39)41-31(4,5)6/h7-10,15-19,28H,11-14,20H2,1-6H3
• InChIKey: GYKXFVNDWZWWNN-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(trifluoromethoxy)-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-(trifluoromethoxy)-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate (CID 21352604) is tert-butyl 4-[4-(trifluoromethoxy)-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-(trifluoromethoxy)-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-(trifluoromethoxy)-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate is Cc1cc(-c2cncc(CN(c3ccc(OC(F)(F)F)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(C)c1C.

What is the InChIKey of tert-butyl 4-[4-(trifluoromethoxy)-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate?

The InChIKey is GYKXFVNDWZWWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N3O3/c1-21-15-25(16-22(2)23(21)3)26-17-24(18-36-19-26)20-38(27-7-9-29(10-8-27)40-32(33,34)35)28-11-13-37(14-12-28)30(39)41-31(4,5)6/h7-10,15-19,28H,11-14,20H2,1-6H3.

What are the key properties of tert-butyl 4-[4-(trifluoromethoxy)-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate?

tert-butyl 4-[4-(trifluoromethoxy)-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate has a molecular weight of 569.67 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(trifluoromethoxy)-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 21352604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).