methyl 4-[N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxycarbonyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]-4-oxobutanoate

C32H35F5N4O10 — CID 87430423

About methyl 4-[N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxycarbonyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]-4-oxobutanoate

methyl 4-[N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxycarbonyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]-4-oxobutanoate (PubChem CID 87430423) has the molecular formula C32H35F5N4O10 and a molecular weight of 730.64 g/mol. Its IUPAC name is methyl 4-[N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxycarbonyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxycarbonyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]-4-oxobutanoate
• PubChem CID: 87430423
• Molecular Formula: C32H35F5N4O10
• Molecular Weight: 730.64 g/mol
• Exact Mass: 730.23
• IUPAC Name: methyl 4-[N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxycarbonyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]-4-oxobutanoate
• SMILES: CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)N(C(=O)CCC(=O)OC)c2ccc(-c3ncn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2)[C@@H]1OC
• InChI: InChI=1S/C32H35F5N4O10/c1-6-48-26-25(46-4)18(2)49-29(27(26)47-5)50-30(44)41(23(42)15-16-24(43)45-3)21-9-7-19(8-10-21)28-38-17-40(39-28)20-11-13-22(14-12-20)51-32(36,37)31(33,34)35/h7-14,17-18,25-27,29H,6,15-16H2,1-5H3/t18-,25-,26+,27+,29-/m0/s1
• InChIKey: JUARGQATTAGIDB-NPTYGGMKSA-N
• XLogP: 5.07
• TPSA: 149.77 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.64
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-[N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxycarbonyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]-4-oxobutanoate (CID 87430423) is methyl 4-[N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxycarbonyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]-4-oxobutanoate.

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

The canonical SMILES for methyl 4-[N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxycarbonyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]-4-oxobutanoate is CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)N(C(=O)CCC(=O)OC)c2ccc(-c3ncn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2)[C@@H]1OC.

What is the InChIKey of methyl 4-[N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxycarbonyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]-4-oxobutanoate?

The InChIKey is JUARGQATTAGIDB-NPTYGGMKSA-N. The full InChI is InChI=1S/C32H35F5N4O10/c1-6-48-26-25(46-4)18(2)49-29(27(26)47-5)50-30(44)41(23(42)15-16-24(43)45-3)21-9-7-19(8-10-21)28-38-17-40(39-28)20-11-13-22(14-12-20)51-32(36,37)31(33,34)35/h7-14,17-18,25-27,29H,6,15-16H2,1-5H3/t18-,25-,26+,27+,29-/m0/s1.

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

methyl 4-[N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxycarbonyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]-4-oxobutanoate has a molecular weight of 730.64 g/mol, XLogP of 5.07, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxycarbonyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]-4-oxobutanoate is sourced from PubChem (CID 87430423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).