4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-N-[(2S,3S,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxybenzamide

C26H28F3N3O7 — CID 87430440

About 4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-N-[(2S,3S,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxybenzamide

4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-N-[(2S,3S,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxybenzamide (PubChem CID 87430440) has the molecular formula C26H28F3N3O7 and a molecular weight of 551.52 g/mol. Its IUPAC name is 4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-N-[(2S,3S,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: 4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-N-[(2S,3S,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxybenzamide
• PubChem CID: 87430440
• Molecular Formula: C26H28F3N3O7
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.19
• IUPAC Name: 4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-N-[(2S,3S,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxybenzamide
• SMILES: CO[C@@H]1[C@H](OC)[C@H](ONC(=O)c2ccc(-c3cn(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)O[C@@H](C)[C@@H]1OC
• InChI: InChI=1S/C26H28F3N3O7/c1-15-21(34-2)22(35-3)23(36-4)25(37-15)39-31-24(33)17-7-5-16(6-8-17)20-13-32(14-30-20)18-9-11-19(12-10-18)38-26(27,28)29/h5-15,21-23,25H,1-4H3,(H,31,33)/t15-,21-,22-,23-,25-/m0/s1
• InChIKey: GYRRFNMBYORUNC-YEOXESLPSA-N
• XLogP: 3.89
• TPSA: 102.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-N-[(2S,3S,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxybenzamide?

The IUPAC name of 4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-N-[(2S,3S,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxybenzamide (CID 87430440) is 4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-N-[(2S,3S,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxybenzamide.

What is the SMILES notation for 4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-N-[(2S,3S,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxybenzamide?

The canonical SMILES for 4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-N-[(2S,3S,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxybenzamide is CO[C@@H]1[C@H](OC)[C@H](ONC(=O)c2ccc(-c3cn(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)O[C@@H](C)[C@@H]1OC.

What is the InChIKey of 4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-N-[(2S,3S,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxybenzamide?

The InChIKey is GYRRFNMBYORUNC-YEOXESLPSA-N. The full InChI is InChI=1S/C26H28F3N3O7/c1-15-21(34-2)22(35-3)23(36-4)25(37-15)39-31-24(33)17-7-5-16(6-8-17)20-13-32(14-30-20)18-9-11-19(12-10-18)38-26(27,28)29/h5-15,21-23,25H,1-4H3,(H,31,33)/t15-,21-,22-,23-,25-/m0/s1.

What are the key properties of 4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-N-[(2S,3S,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxybenzamide?

4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-N-[(2S,3S,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxybenzamide has a molecular weight of 551.52 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-N-[(2S,3S,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxybenzamide is sourced from PubChem (CID 87430440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).