LLOPEINCNFCZTD-UHFFFAOYSA-N

C₂₈H₂₅F₂IN₂O₃ — CID 71073856

About LLOPEINCNFCZTD-UHFFFAOYSA-N

LLOPEINCNFCZTD-UHFFFAOYSA-N (PubChem CID 71073856) has the molecular formula C₂₈H₂₅F₂IN₂O₃ and a molecular weight of 602.42 g/mol. Its IUPAC name is methyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: LLOPEINCNFCZTD-UHFFFAOYSA-N
• PubChem CID: 71073856
• Molecular Formula: C₂₈H₂₅F₂IN₂O₃
• Molecular Weight: 602.42 g/mol
• Exact Mass: 602.09
• IUPAC Name: methyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCCC(Oc2nc3c(F)c(I)c(F)cc3n2Cc2ccc(-c3ccccc3)cc2)C1
• InChI: InChI=1S/C28H25F2IN2O3/c1-35-27(34)20-8-5-9-21(14-20)36-28-32-26-23(15-22(29)25(31)24(26)30)33(28)16-17-10-12-19(13-11-17)18-6-3-2-4-7-18/h2-4,6-7,10-13,15,20-21H,5,8-9,14,16H2,1H3
• InChIKey: LLOPEINCNFCZTD-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.42
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of LLOPEINCNFCZTD-UHFFFAOYSA-N?

The IUPAC name of LLOPEINCNFCZTD-UHFFFAOYSA-N (CID 71073856) is methyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate.

What is the SMILES notation for LLOPEINCNFCZTD-UHFFFAOYSA-N?

The canonical SMILES for LLOPEINCNFCZTD-UHFFFAOYSA-N is COC(=O)C1CCCC(Oc2nc3c(F)c(I)c(F)cc3n2Cc2ccc(-c3ccccc3)cc2)C1.

What is the InChIKey of LLOPEINCNFCZTD-UHFFFAOYSA-N?

The InChIKey is LLOPEINCNFCZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2IN2O3/c1-35-27(34)20-8-5-9-21(14-20)36-28-32-26-23(15-22(29)25(31)24(26)30)33(28)16-17-10-12-19(13-11-17)18-6-3-2-4-7-18/h2-4,6-7,10-13,15,20-21H,5,8-9,14,16H2,1H3.

What are the key properties of LLOPEINCNFCZTD-UHFFFAOYSA-N?

LLOPEINCNFCZTD-UHFFFAOYSA-N has a molecular weight of 602.42 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for LLOPEINCNFCZTD-UHFFFAOYSA-N is sourced from PubChem (CID 71073856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71073856 — identifiers, structure, computed properties (public domain)

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