methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-iodo-1-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate

C25H30F3IN2O6 — CID 172558809

About methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-iodo-1-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate

methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-iodo-1-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 172558809) has the molecular formula C25H30F3IN2O6 and a molecular weight of 638.42 g/mol. Its IUPAC name is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-iodo-1-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-iodo-1-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate
• PubChem CID: 172558809
• Molecular Formula: C25H30F3IN2O6
• Molecular Weight: 638.42 g/mol
• Exact Mass: 638.11
• IUPAC Name: methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-iodo-1-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate
• SMILES: COC(=O)c1nc(C2(C)C=C(I)C=CC2)c(C(F)(F)F)cc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H30F3IN2O6/c1-22(2,3)36-20(33)31(21(34)37-23(4,5)6)16-12-15(25(26,27)28)18(30-17(16)19(32)35-8)24(7)11-9-10-14(29)13-24/h9-10,12-13H,11H2,1-8H3
• InChIKey: QGMUDZNTVCEGIK-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.42
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-iodo-1-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate?

The IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-iodo-1-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate (CID 172558809) is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-iodo-1-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-iodo-1-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate?

The canonical SMILES for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-iodo-1-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1nc(C2(C)C=C(I)C=CC2)c(C(F)(F)F)cc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-iodo-1-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate?

The InChIKey is QGMUDZNTVCEGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3IN2O6/c1-22(2,3)36-20(33)31(21(34)37-23(4,5)6)16-12-15(25(26,27)28)18(30-17(16)19(32)35-8)24(7)11-9-10-14(29)13-24/h9-10,12-13H,11H2,1-8H3.

What are the key properties of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-iodo-1-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate?

methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-iodo-1-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 638.42 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-iodo-1-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 172558809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).