[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate

C27H31F3N4O6 — CID 90440482

About [(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate

[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (PubChem CID 90440482) has the molecular formula C27H31F3N4O6 and a molecular weight of 564.56 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
• PubChem CID: 90440482
• Molecular Formula: C27H31F3N4O6
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.22
• IUPAC Name: [(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
• SMILES: CCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(-c3ncn(-c4ccc(C(F)(F)F)cc4)n3)cc2)[C@@H]1OC
• InChI: InChI=1S/C27H31F3N4O6/c1-5-14-38-22-21(36-3)16(2)39-25(23(22)37-4)40-26(35)32-19-10-6-17(7-11-19)24-31-15-34(33-24)20-12-8-18(9-13-20)27(28,29)30/h6-13,15-16,21-23,25H,5,14H2,1-4H3,(H,32,35)/t16-,21-,22+,23+,25-/m0/s1
• InChIKey: QMDPHAGOKKLMEQ-IZKMSSHQSA-N
• XLogP: 5.07
• TPSA: 105.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (CID 90440482) is [(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.

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

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

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

The InChIKey is QMDPHAGOKKLMEQ-IZKMSSHQSA-N. The full InChI is InChI=1S/C27H31F3N4O6/c1-5-14-38-22-21(36-3)16(2)39-25(23(22)37-4)40-26(35)32-19-10-6-17(7-11-19)24-31-15-34(33-24)20-12-8-18(9-13-20)27(28,29)30/h6-13,15-16,21-23,25H,5,14H2,1-4H3,(H,32,35)/t16-,21-,22+,23+,25-/m0/s1.

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

[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate has a molecular weight of 564.56 g/mol, XLogP of 5.07, 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)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 90440482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).