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

C43H41BrF8N4O6 — CID 177333678

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

tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-8-fluoro-11-oxo-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (PubChem CID 177333678) has the molecular formula C43H41BrF8N4O6 and a molecular weight of 941.71 g/mol. Its IUPAC name is tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-8-fluoro-11-oxo-3-(trifluoromethyl)-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,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-8-fluoro-11-oxo-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
• PubChem CID: 177333678
• Molecular Formula: C43H41BrF8N4O6
• Molecular Weight: 941.71 g/mol
• Exact Mass: 940.21
• IUPAC Name: tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-8-fluoro-11-oxo-3-(trifluoromethyl)-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)c2cc(-c3nc4c(c(Br)c3F)C(=O)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C(F)(F)F)O4)N5C(=O)OC(C)(C)C)c(C(F)(F)F)c(C)c2F)cc1
• InChI: InChI=1S/C43H41BrF8N4O6/c1-21-31(42(47,48)49)27(17-29(33(21)45)54(18-22-7-12-25(59-5)13-8-22)19-23-9-14-26(60-6)15-10-23)35-34(46)32(44)30-38(53-35)61-37(43(50,51)52)36-28-16-11-24(20-55(36)39(30)57)56(28)40(58)62-41(2,3)4/h7-10,12-15,17,24,28,36-37H,11,16,18-20H2,1-6H3/t24-,28+,36+,37-/m1/s1
• InChIKey: MDUYEHWHXVRTGY-ZWAVFXEESA-N
• XLogP: 10.26
• TPSA: 93.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.71
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-8-fluoro-11-oxo-3-(trifluoromethyl)-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,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-8-fluoro-11-oxo-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (CID 177333678) is tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-8-fluoro-11-oxo-3-(trifluoromethyl)-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,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-8-fluoro-11-oxo-3-(trifluoromethyl)-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,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-8-fluoro-11-oxo-3-(trifluoromethyl)-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)c2cc(-c3nc4c(c(Br)c3F)C(=O)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C(F)(F)F)O4)N5C(=O)OC(C)(C)C)c(C(F)(F)F)c(C)c2F)cc1.

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

The InChIKey is MDUYEHWHXVRTGY-ZWAVFXEESA-N. The full InChI is InChI=1S/C43H41BrF8N4O6/c1-21-31(42(47,48)49)27(17-29(33(21)45)54(18-22-7-12-25(59-5)13-8-22)19-23-9-14-26(60-6)15-10-23)35-34(46)32(44)30-38(53-35)61-37(43(50,51)52)36-28-16-11-24(20-55(36)39(30)57)56(28)40(58)62-41(2,3)4/h7-10,12-15,17,24,28,36-37H,11,16,18-20H2,1-6H3/t24-,28+,36+,37-/m1/s1.

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

tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-8-fluoro-11-oxo-3-(trifluoromethyl)-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 941.71 g/mol, XLogP of 10.26, 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,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-8-fluoro-11-oxo-3-(trifluoromethyl)-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 177333678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).