tert-butyl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-(2-methoxy-4-pyridinyl)-12-methyl-8-oxospiro[2,4,5,6-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-10,4'-piperidine]-1'-carboxylate

C33H35ClF3N7O5 — CID 178108234

About tert-butyl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-(2-methoxy-4-pyridinyl)-12-methyl-8-oxospiro[2,4,5,6-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-10,4'-piperidine]-1'-carboxylate

tert-butyl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-(2-methoxy-4-pyridinyl)-12-methyl-8-oxospiro[2,4,5,6-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-10,4'-piperidine]-1'-carboxylate (PubChem CID 178108234) has the molecular formula C33H35ClF3N7O5 and a molecular weight of 702.13 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-(2-methoxy-4-pyridinyl)-12-methyl-8-oxospiro[2,4,5,6-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-10,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-(2-methoxy-4-pyridinyl)-12-methyl-8-oxospiro[2,4,5,6-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-10,4'-piperidine]-1'-carboxylate
• PubChem CID: 178108234
• Molecular Formula: C33H35ClF3N7O5
• Molecular Weight: 702.13 g/mol
• Exact Mass: 701.23
• IUPAC Name: tert-butyl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-(2-methoxy-4-pyridinyl)-12-methyl-8-oxospiro[2,4,5,6-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-10,4'-piperidine]-1'-carboxylate
• SMILES: COc1cc(-n2nc3c(=O)c4c(n(CC(=O)Nc5ccc(C(F)(F)F)cc5Cl)c3n2)C(C)CC42CCN(C(=O)OC(C)(C)C)CC2)ccn1
• InChI: InChI=1S/C33H35ClF3N7O5/c1-18-16-32(9-12-42(13-10-32)30(47)49-31(2,3)4)25-27(18)43(17-23(45)39-22-7-6-19(14-21(22)34)33(35,36)37)29-26(28(25)46)40-44(41-29)20-8-11-38-24(15-20)48-5/h6-8,11,14-15,18H,9-10,12-13,16-17H2,1-5H3,(H,39,45)
• InChIKey: MAPODPBLJFSGEO-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 133.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.13
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-(2-methoxy-4-pyridinyl)-12-methyl-8-oxospiro[2,4,5,6-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-10,4'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-(2-methoxy-4-pyridinyl)-12-methyl-8-oxospiro[2,4,5,6-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-10,4'-piperidine]-1'-carboxylate (CID 178108234) is tert-butyl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-(2-methoxy-4-pyridinyl)-12-methyl-8-oxospiro[2,4,5,6-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-10,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-(2-methoxy-4-pyridinyl)-12-methyl-8-oxospiro[2,4,5,6-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-10,4'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-(2-methoxy-4-pyridinyl)-12-methyl-8-oxospiro[2,4,5,6-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-10,4'-piperidine]-1'-carboxylate is COc1cc(-n2nc3c(=O)c4c(n(CC(=O)Nc5ccc(C(F)(F)F)cc5Cl)c3n2)C(C)CC42CCN(C(=O)OC(C)(C)C)CC2)ccn1.

What is the InChIKey of tert-butyl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-(2-methoxy-4-pyridinyl)-12-methyl-8-oxospiro[2,4,5,6-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-10,4'-piperidine]-1'-carboxylate?

The InChIKey is MAPODPBLJFSGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClF3N7O5/c1-18-16-32(9-12-42(13-10-32)30(47)49-31(2,3)4)25-27(18)43(17-23(45)39-22-7-6-19(14-21(22)34)33(35,36)37)29-26(28(25)46)40-44(41-29)20-8-11-38-24(15-20)48-5/h6-8,11,14-15,18H,9-10,12-13,16-17H2,1-5H3,(H,39,45).

What are the key properties of tert-butyl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-(2-methoxy-4-pyridinyl)-12-methyl-8-oxospiro[2,4,5,6-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-10,4'-piperidine]-1'-carboxylate?

tert-butyl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-(2-methoxy-4-pyridinyl)-12-methyl-8-oxospiro[2,4,5,6-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-10,4'-piperidine]-1'-carboxylate has a molecular weight of 702.13 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-(2-methoxy-4-pyridinyl)-12-methyl-8-oxospiro[2,4,5,6-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-10,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 178108234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).