[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]carbamate

C28H28F3N3O7 — CID 121485039

About [(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]carbamate

[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]carbamate (PubChem CID 121485039) has the molecular formula C28H28F3N3O7 and a molecular weight of 575.54 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]carbamate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]carbamate
• PubChem CID: 121485039
• Molecular Formula: C28H28F3N3O7
• Molecular Weight: 575.54 g/mol
• Exact Mass: 575.19
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]carbamate
• SMILES: CO[C@@H]1[C@@H](OC)[C@H](C)O[C@H](OC(=O)Nc2ccc3c(ccc4c3ncn4-c3ccc(OC(F)(F)F)cc3)c2)[C@@H]1OC
• InChI: InChI=1S/C28H28F3N3O7/c1-15-23(36-2)24(37-3)25(38-4)26(39-15)40-27(35)33-17-6-11-20-16(13-17)5-12-21-22(20)32-14-34(21)18-7-9-19(10-8-18)41-28(29,30)31/h5-15,23-26H,1-4H3,(H,33,35)/t15-,23-,24+,25+,26+/m0/s1
• InChIKey: DATNGNWWBVJGDT-IVEQAMCHSA-N
• XLogP: 5.42
• TPSA: 102.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.54
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]carbamate?

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]carbamate (CID 121485039) is [(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]carbamate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]carbamate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]carbamate is CO[C@@H]1[C@@H](OC)[C@H](C)O[C@H](OC(=O)Nc2ccc3c(ccc4c3ncn4-c3ccc(OC(F)(F)F)cc3)c2)[C@@H]1OC.

What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]carbamate?

The InChIKey is DATNGNWWBVJGDT-IVEQAMCHSA-N. The full InChI is InChI=1S/C28H28F3N3O7/c1-15-23(36-2)24(37-3)25(38-4)26(39-15)40-27(35)33-17-6-11-20-16(13-17)5-12-21-22(20)32-14-34(21)18-7-9-19(10-8-18)41-28(29,30)31/h5-15,23-26H,1-4H3,(H,33,35)/t15-,23-,24+,25+,26+/m0/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]carbamate?

[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]carbamate has a molecular weight of 575.54 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]carbamate is sourced from PubChem (CID 121485039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).