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

C26H29F3N4O7 — CID 122576484

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

[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (PubChem CID 122576484) has the molecular formula C26H29F3N4O7 and a molecular weight of 566.53 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
• PubChem CID: 122576484
• Molecular Formula: C26H29F3N4O7
• Molecular Weight: 566.53 g/mol
• Exact Mass: 566.20
• IUPAC Name: [(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
• SMILES: CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@H](OC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)[C@@H]1OC
• InChI: InChI=1S/C26H29F3N4O7/c1-5-37-21-20(35-3)15(2)38-24(22(21)36-4)39-25(34)31-17-8-6-16(7-9-17)23-30-14-33(32-23)18-10-12-19(13-11-18)40-26(27,28)29/h6-15,20-22,24H,5H2,1-4H3,(H,31,34)/t15-,20-,21+,22+,24+/m0/s1
• InChIKey: ALBHFIWZBKQNCB-XDUMEFLMSA-N
• XLogP: 4.56
• TPSA: 115.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (CID 122576484) is [(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.

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

The canonical SMILES for [(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate is CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@H](OC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)[C@@H]1OC.

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

The InChIKey is ALBHFIWZBKQNCB-XDUMEFLMSA-N. The full InChI is InChI=1S/C26H29F3N4O7/c1-5-37-21-20(35-3)15(2)38-24(22(21)36-4)39-25(34)31-17-8-6-16(7-9-17)23-30-14-33(32-23)18-10-12-19(13-11-18)40-26(27,28)29/h6-15,20-22,24H,5H2,1-4H3,(H,31,34)/t15-,20-,21+,22+,24+/m0/s1.

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

[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate has a molecular weight of 566.53 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 122576484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).