(E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]methanimine

C29H32F3N3O6 — CID 122576528

About (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]methanimine

(E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]methanimine (PubChem CID 122576528) has the molecular formula C29H32F3N3O6 and a molecular weight of 575.58 g/mol. Its IUPAC name is (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]methanimine.

Molecular Properties

• Compound Name: (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]methanimine
• PubChem CID: 122576528
• Molecular Formula: C29H32F3N3O6
• Molecular Weight: 575.58 g/mol
• Exact Mass: 575.22
• IUPAC Name: (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]methanimine
• SMILES: CCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-c3ncc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)[C@@H]1OC
• InChI: InChI=1S/C29H32F3N3O6/c1-5-14-38-25-24(36-3)18(2)39-28(26(25)37-4)41-35-15-19-6-8-21(9-7-19)27-33-16-22(17-34-27)20-10-12-23(13-11-20)40-29(30,31)32/h6-13,15-18,24-26,28H,5,14H2,1-4H3/b35-15+/t18-,24-,25+,26+,28-/m0/s1
• InChIKey: LHEDJYVLFWISIW-AFUNZICUSA-N
• XLogP: 5.63
• TPSA: 93.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	5.63
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'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]methanimine?

The IUPAC name of (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]methanimine (CID 122576528) is (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]methanimine.

What is the SMILES notation for (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]methanimine?

The canonical SMILES for (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]methanimine is CCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-c3ncc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)[C@@H]1OC.

What is the InChIKey of (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]methanimine?

The InChIKey is LHEDJYVLFWISIW-AFUNZICUSA-N. The full InChI is InChI=1S/C29H32F3N3O6/c1-5-14-38-25-24(36-3)18(2)39-28(26(25)37-4)41-35-15-19-6-8-21(9-7-19)27-33-16-22(17-34-27)20-10-12-23(13-11-20)40-29(30,31)32/h6-13,15-18,24-26,28H,5,14H2,1-4H3/b35-15+/t18-,24-,25+,26+,28-/m0/s1.

What are the key properties of (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]methanimine?

(E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]methanimine has a molecular weight of 575.58 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl]oxy-1-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]methanimine is sourced from PubChem (CID 122576528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).