tert-butyl 4-phenyl-4-[[3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate

C27H30F6N2O4 — CID 58993625

About tert-butyl 4-phenyl-4-[[3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate

tert-butyl 4-phenyl-4-[[3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate (PubChem CID 58993625) has the molecular formula C27H30F6N2O4 and a molecular weight of 560.54 g/mol. Its IUPAC name is tert-butyl 4-phenyl-4-[[3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-phenyl-4-[[3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate
• PubChem CID: 58993625
• Molecular Formula: C27H30F6N2O4
• Molecular Weight: 560.54 g/mol
• Exact Mass: 560.21
• IUPAC Name: tert-butyl 4-phenyl-4-[[3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(COCc2cc(NC(=O)C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
• InChI: InChI=1S/C27H30F6N2O4/c1-24(2,3)39-23(37)35-11-9-25(10-12-35,19-7-5-4-6-8-19)17-38-16-18-13-20(26(28,29)30)15-21(14-18)34-22(36)27(31,32)33/h4-8,13-15H,9-12,16-17H2,1-3H3,(H,34,36)
• InChIKey: WBMIJDGAQZEKRT-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.54
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-phenyl-4-[[3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-phenyl-4-[[3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate (CID 58993625) is tert-butyl 4-phenyl-4-[[3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-phenyl-4-[[3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-phenyl-4-[[3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COCc2cc(NC(=O)C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.

What is the InChIKey of tert-butyl 4-phenyl-4-[[3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate?

The InChIKey is WBMIJDGAQZEKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N2O4/c1-24(2,3)39-23(37)35-11-9-25(10-12-35,19-7-5-4-6-8-19)17-38-16-18-13-20(26(28,29)30)15-21(14-18)34-22(36)27(31,32)33/h4-8,13-15H,9-12,16-17H2,1-3H3,(H,34,36).

What are the key properties of tert-butyl 4-phenyl-4-[[3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate?

tert-butyl 4-phenyl-4-[[3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate has a molecular weight of 560.54 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-phenyl-4-[[3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58993625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).