[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]carbamate

C27H30F3N3O8 — CID 122576444

About [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]carbamate

[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]carbamate (PubChem CID 122576444) has the molecular formula C27H30F3N3O8 and a molecular weight of 581.54 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]carbamate
• PubChem CID: 122576444
• Molecular Formula: C27H30F3N3O8
• Molecular Weight: 581.54 g/mol
• Exact Mass: 581.20
• IUPAC Name: [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]carbamate
• SMILES: CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(-n3ccn(-c4ccc(OC(F)(F)F)cc4)c3=O)cc2)[C@@H]1OC
• InChI: InChI=1S/C27H30F3N3O8/c1-5-38-22-21(36-3)16(2)39-24(23(22)37-4)40-25(34)31-17-6-8-18(9-7-17)32-14-15-33(26(32)35)19-10-12-20(13-11-19)41-27(28,29)30/h6-16,21-24H,5H2,1-4H3,(H,31,34)/t16-,21-,22+,23+,24-/m0/s1
• InChIKey: DRVHHDKFZIHDOZ-FYICKDKOSA-N
• XLogP: 4.26
• TPSA: 111.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.54
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]carbamate?

The IUPAC name of [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]carbamate (CID 122576444) is [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]carbamate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]carbamate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]carbamate is CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(-n3ccn(-c4ccc(OC(F)(F)F)cc4)c3=O)cc2)[C@@H]1OC.

What is the InChIKey of [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]carbamate?

The InChIKey is DRVHHDKFZIHDOZ-FYICKDKOSA-N. The full InChI is InChI=1S/C27H30F3N3O8/c1-5-38-22-21(36-3)16(2)39-24(23(22)37-4)40-25(34)31-17-6-8-18(9-7-17)32-14-15-33(26(32)35)19-10-12-20(13-11-19)41-27(28,29)30/h6-16,21-24H,5H2,1-4H3,(H,31,34)/t16-,21-,22+,23+,24-/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]carbamate?

[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]carbamate has a molecular weight of 581.54 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]carbamate is sourced from PubChem (CID 122576444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).