[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]boronic acid;N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C30H38B2F4N2O10 — CID 159667608

About [4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]boronic acid;N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]boronic acid;N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 159667608) has the molecular formula C30H38B2F4N2O10 and a molecular weight of 684.25 g/mol. Its IUPAC name is [4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]boronic acid;N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

• Compound Name: [4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]boronic acid;N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• PubChem CID: 159667608
• Molecular Formula: C30H38B2F4N2O10
• Molecular Weight: 684.25 g/mol
• Exact Mass: 684.26
• IUPAC Name: [4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]boronic acid;N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• SMILES: COc1cc(B(O)O)cc(OC(F)F)c1C(=O)NC1CC1.COc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC(F)F)c1C(=O)NC1CC1
• InChI: InChI=1S/C18H24BF2NO5.C12H14BF2NO5/c1-17(2)18(3,4)27-19(26-17)10-8-12(24-5)14(13(9-10)25-16(20)21)15(23)22-11-6-7-11;1-20-8-4-6(13(18)19)5-9(21-12(14)15)10(8)11(17)16-7-2-3-7/h8-9,11,16H,6-7H2,1-5H3,(H,22,23);4-5,7,12,18-19H,2-3H2,1H3,(H,16,17)
• InChIKey: MTPNGZSQEHGSAK-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 154.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.25
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]boronic acid;N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

The IUPAC name of [4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]boronic acid;N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 159667608) is [4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]boronic acid;N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

What is the SMILES notation for [4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]boronic acid;N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

The canonical SMILES for [4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]boronic acid;N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is COc1cc(B(O)O)cc(OC(F)F)c1C(=O)NC1CC1.COc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC(F)F)c1C(=O)NC1CC1.

What is the InChIKey of [4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]boronic acid;N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

The InChIKey is MTPNGZSQEHGSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BF2NO5.C12H14BF2NO5/c1-17(2)18(3,4)27-19(26-17)10-8-12(24-5)14(13(9-10)25-16(20)21)15(23)22-11-6-7-11;1-20-8-4-6(13(18)19)5-9(21-12(14)15)10(8)11(17)16-7-2-3-7/h8-9,11,16H,6-7H2,1-5H3,(H,22,23);4-5,7,12,18-19H,2-3H2,1H3,(H,16,17).

What are the key properties of [4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]boronic acid;N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]boronic acid;N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 684.25 g/mol, XLogP of 2.36, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]boronic acid;N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 159667608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).