tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate

C43H44F6N4O6 — CID 177333722

About tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate

tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (PubChem CID 177333722) has the molecular formula C43H44F6N4O6 and a molecular weight of 826.83 g/mol. Its IUPAC name is tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
• PubChem CID: 177333722
• Molecular Formula: C43H44F6N4O6
• Molecular Weight: 826.83 g/mol
• Exact Mass: 826.32
• IUPAC Name: tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2c(F)c(C)c(C(F)(F)F)c(-c3nc4c(cc3F)C(=O)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C)O4)N5C(=O)OC(C)(C)C)c2F)cc1
• InChI: InChI=1S/C43H44F6N4O6/c1-22-33(43(47,48)49)32(35(46)38(34(22)45)51(19-24-8-13-27(56-6)14-9-24)20-25-10-15-28(57-7)16-11-25)36-30(44)18-29-39(50-36)58-23(2)37-31-17-12-26(21-52(37)40(29)54)53(31)41(55)59-42(3,4)5/h8-11,13-16,18,23,26,31,37H,12,17,19-21H2,1-7H3/t23-,26+,31-,37+/m0/s1
• InChIKey: CNZDFGGNODMGPV-NWDHQVFRSA-N
• XLogP: 9.09
• TPSA: 93.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.83
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?

The IUPAC name of tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (CID 177333722) is tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate.

What is the SMILES notation for tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?

The canonical SMILES for tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2c(F)c(C)c(C(F)(F)F)c(-c3nc4c(cc3F)C(=O)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C)O4)N5C(=O)OC(C)(C)C)c2F)cc1.

What is the InChIKey of tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?

The InChIKey is CNZDFGGNODMGPV-NWDHQVFRSA-N. The full InChI is InChI=1S/C43H44F6N4O6/c1-22-33(43(47,48)49)32(35(46)38(34(22)45)51(19-24-8-13-27(56-6)14-9-24)20-25-10-15-28(57-7)16-11-25)36-30(44)18-29-39(50-36)58-23(2)37-31-17-12-26(21-52(37)40(29)54)53(31)41(55)59-42(3,4)5/h8-11,13-16,18,23,26,31,37H,12,17,19-21H2,1-7H3/t23-,26+,31-,37+/m0/s1.

What are the key properties of tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?

tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate has a molecular weight of 826.83 g/mol, XLogP of 9.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,2S,3S,14R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate is sourced from PubChem (CID 177333722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).