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

C27H31F3N2O8 — CID 122576504

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

[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamate (PubChem CID 122576504) has the molecular formula C27H31F3N2O8 and a molecular weight of 568.55 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamate
• PubChem CID: 122576504
• Molecular Formula: C27H31F3N2O8
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.20
• IUPAC Name: [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamate
• SMILES: CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(C3=NCC(c4ccc(OC(F)(F)F)cc4)O3)cc2)[C@@H]1OC
• InChI: InChI=1S/C27H31F3N2O8/c1-5-36-22-21(34-3)15(2)37-25(23(22)35-4)39-26(33)32-18-10-6-17(7-11-18)24-31-14-20(38-24)16-8-12-19(13-9-16)40-27(28,29)30/h6-13,15,20-23,25H,5,14H2,1-4H3,(H,32,33)/t15-,20?,21-,22+,23+,25-/m0/s1
• InChIKey: DGLUVOXNIZPFHW-YSYUMCRSSA-N
• XLogP: 4.83
• TPSA: 106.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamate?

The IUPAC name of [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamate (CID 122576504) is [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-oxazol-2-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-[5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamate is CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(C3=NCC(c4ccc(OC(F)(F)F)cc4)O3)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-[5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamate?

The InChIKey is DGLUVOXNIZPFHW-YSYUMCRSSA-N. The full InChI is InChI=1S/C27H31F3N2O8/c1-5-36-22-21(34-3)15(2)37-25(23(22)35-4)39-26(33)32-18-10-6-17(7-11-18)24-31-14-20(38-24)16-8-12-19(13-9-16)40-27(28,29)30/h6-13,15,20-23,25H,5,14H2,1-4H3,(H,32,33)/t15-,20?,21-,22+,23+,25-/m0/s1.

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

[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamate has a molecular weight of 568.55 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-[5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 122576504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).