3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid;[2-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid

C127H174B5F3N10O25 — CID 159284633

About 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid;[2-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid

3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid;[2-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid (PubChem CID 159284633) has the molecular formula C127H174B5F3N10O25 and a molecular weight of 2351.89 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid;[2-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid;[2-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid
• PubChem CID: 159284633
• Molecular Formula: C127H174B5F3N10O25
• Molecular Weight: 2351.89 g/mol
• Exact Mass: 2351.31
• IUPAC Name: 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid;[2-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid
• SMILES: CCC(N(NC(=O)c1cccc(OC)c1C)C(=O)c1cc(B(O)O)ccc1F)C(C)(C)C.CCC(N(NC(=O)c1cccc(OC)c1C)C(=O)c1cccc(B(O)O)c1)C(C)(C)C.CCC(N(NC(=O)c1cccc(OC)c1C)C(=O)c1ccccc1B(O)O)C(C)(C)C.CCC[C@@H](N(NC(=O)c1ccc(CCCB2OC(C)(C)C(C)(C)O2)c(OC(F)F)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CC[C@@H](N(NC(=O)c1cccc(OC)c1C)C(=O)c1cccc(B(O)O)c1)C(C)(C)C
• InChI: InChI=1S/C35H51BF2N2O5.C23H30BFN2O5.3C23H31BN2O5/c1-12-14-28(33(5,6)7)40(31(42)26-20-22(2)19-23(3)21-26)39-30(41)27-17-16-25(29(24(27)4)43-32(37)38)15-13-18-36-44-34(8,9)35(10,11)45-36;1-7-20(23(3,4)5)27(22(29)17-13-15(24(30)31)11-12-18(17)25)26-21(28)16-9-8-10-19(32-6)14(16)2;2*1-7-20(23(3,4)5)26(22(28)16-10-8-11-17(14-16)24(29)30)25-21(27)18-12-9-13-19(31-6)15(18)2;1-7-20(23(3,4)5)26(22(28)17-11-8-9-13-18(17)24(29)30)25-21(27)16-12-10-14-19(31-6)15(16)2/h16-17,19-21,28,32H,12-15,18H2,1-11H3,(H,39,41);8-13,20,30-31H,7H2,1-6H3,(H,26,28);3*8-14,20,29-30H,7H2,1-6H3,(H,25,27)/t28-;;20-;;/m1.1../s1
• InChIKey: KZIWEWYEUUJTKG-TULGDTSASA-N
• XLogP: 17.56
• TPSA: 473.50 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 35
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2351.89
LogP ≤ 5	17.56
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid;[2-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid?

The IUPAC name of 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid;[2-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid (CID 159284633) is 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid;[2-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid.

What is the SMILES notation for 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid;[2-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid?

The canonical SMILES for 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid;[2-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid is CCC(N(NC(=O)c1cccc(OC)c1C)C(=O)c1cc(B(O)O)ccc1F)C(C)(C)C.CCC(N(NC(=O)c1cccc(OC)c1C)C(=O)c1cccc(B(O)O)c1)C(C)(C)C.CCC(N(NC(=O)c1cccc(OC)c1C)C(=O)c1ccccc1B(O)O)C(C)(C)C.CCC[C@@H](N(NC(=O)c1ccc(CCCB2OC(C)(C)C(C)(C)O2)c(OC(F)F)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CC[C@@H](N(NC(=O)c1cccc(OC)c1C)C(=O)c1cccc(B(O)O)c1)C(C)(C)C.

What is the InChIKey of 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid;[2-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid?

The InChIKey is KZIWEWYEUUJTKG-TULGDTSASA-N. The full InChI is InChI=1S/C35H51BF2N2O5.C23H30BFN2O5.3C23H31BN2O5/c1-12-14-28(33(5,6)7)40(31(42)26-20-22(2)19-23(3)21-26)39-30(41)27-17-16-25(29(24(27)4)43-32(37)38)15-13-18-36-44-34(8,9)35(10,11)45-36;1-7-20(23(3,4)5)27(22(29)17-13-15(24(30)31)11-12-18(17)25)26-21(28)16-9-8-10-19(32-6)14(16)2;2*1-7-20(23(3,4)5)26(22(28)16-10-8-11-17(14-16)24(29)30)25-21(27)18-12-9-13-19(31-6)15(18)2;1-7-20(23(3,4)5)26(22(28)17-11-8-9-13-18(17)24(29)30)25-21(27)16-12-10-14-19(31-6)15(16)2/h16-17,19-21,28,32H,12-15,18H2,1-11H3,(H,39,41);8-13,20,30-31H,7H2,1-6H3,(H,26,28);3*8-14,20,29-30H,7H2,1-6H3,(H,25,27)/t28-;;20-;;/m1.1../s1.

What are the key properties of 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid;[2-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid?

3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid;[2-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid has a molecular weight of 2351.89 g/mol, XLogP of 17.56, 35 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid;[2-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid;[3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]phenyl]boronic acid is sourced from PubChem (CID 159284633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).