tert-butyl (2R)-2-[(4,4-difluorobutylamino)methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate

C33H41F6N3O6 — CID 168884337

About tert-butyl (2R)-2-[(4,4-difluorobutylamino)methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate

tert-butyl (2R)-2-[(4,4-difluorobutylamino)methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate (PubChem CID 168884337) has the molecular formula C33H41F6N3O6 and a molecular weight of 689.69 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4,4-difluorobutylamino)methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[(4,4-difluorobutylamino)methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
• PubChem CID: 168884337
• Molecular Formula: C33H41F6N3O6
• Molecular Weight: 689.69 g/mol
• Exact Mass: 689.29
• IUPAC Name: tert-butyl (2R)-2-[(4,4-difluorobutylamino)methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)CN(C(=O)C(F)(F)F)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CNCCCC(F)F)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H41F6N3O6/c1-31(2,3)47-26(43)18-41(29(44)33(37,38)39)28-24(46-19-20-11-8-7-9-12-20)16-23-22(27(28)36)15-21(17-40-14-10-13-25(34)35)42(23)30(45)48-32(4,5)6/h7-9,11-12,16,21,25,40H,10,13-15,17-19H2,1-6H3/t21-/m1/s1
• InChIKey: XHBFXVPKIWBFAU-OAQYLSRUSA-N
• XLogP: 6.94
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.69
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4,4-difluorobutylamino)methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[(4,4-difluorobutylamino)methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate (CID 168884337) is tert-butyl (2R)-2-[(4,4-difluorobutylamino)methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[(4,4-difluorobutylamino)methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[(4,4-difluorobutylamino)methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)CN(C(=O)C(F)(F)F)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CNCCCC(F)F)N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-2-[(4,4-difluorobutylamino)methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate?

The InChIKey is XHBFXVPKIWBFAU-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H41F6N3O6/c1-31(2,3)47-26(43)18-41(29(44)33(37,38)39)28-24(46-19-20-11-8-7-9-12-20)16-23-22(27(28)36)15-21(17-40-14-10-13-25(34)35)42(23)30(45)48-32(4,5)6/h7-9,11-12,16,21,25,40H,10,13-15,17-19H2,1-6H3/t21-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[(4,4-difluorobutylamino)methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate?

tert-butyl (2R)-2-[(4,4-difluorobutylamino)methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate has a molecular weight of 689.69 g/mol, XLogP of 6.94, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[(4,4-difluorobutylamino)methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 168884337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).