(E)-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine

C27H28F5N3O6 — CID 172933748

About (E)-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine

(E)-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (PubChem CID 172933748) has the molecular formula C27H28F5N3O6 and a molecular weight of 585.53 g/mol. Its IUPAC name is (E)-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine.

Molecular Properties

• Compound Name: (E)-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
• PubChem CID: 172933748
• Molecular Formula: C27H28F5N3O6
• Molecular Weight: 585.53 g/mol
• Exact Mass: 585.19
• IUPAC Name: (E)-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
• SMILES: CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-c3ccn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2)[C@@H]1OC
• InChI: InChI=1S/C27H28F5N3O6/c1-16-22(36-2)23(37-3)24(38-4)25(39-16)41-33-15-17-5-7-18(8-6-17)21-13-14-35(34-21)19-9-11-20(12-10-19)40-27(31,32)26(28,29)30/h5-16,22-25H,1-4H3/b33-15+/t16-,22-,23+,24+,25-/m0/s1
• InChIKey: JQLDTCOYZNBKLI-YOVCZXGQSA-N
• XLogP: 5.21
• TPSA: 85.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?

The IUPAC name of (E)-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (CID 172933748) is (E)-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine.

What is the SMILES notation for (E)-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?

The canonical SMILES for (E)-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine is CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-c3ccn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2)[C@@H]1OC.

What is the InChIKey of (E)-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?

The InChIKey is JQLDTCOYZNBKLI-YOVCZXGQSA-N. The full InChI is InChI=1S/C27H28F5N3O6/c1-16-22(36-2)23(37-3)24(38-4)25(39-16)41-33-15-17-5-7-18(8-6-17)21-13-14-35(34-21)19-9-11-20(12-10-19)40-27(31,32)26(28,29)30/h5-16,22-25H,1-4H3/b33-15+/t16-,22-,23+,24+,25-/m0/s1.

What are the key properties of (E)-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?

(E)-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine has a molecular weight of 585.53 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine is sourced from PubChem (CID 172933748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).