[4-[[[3,5-bis(trideuteriomethyl)benzoyl]-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-3-fluorophenyl]boronic acid

C23H30BFN2O4 — CID 86280712

IUPAC[4-[[[3,5-bis(trideuteriomethyl)benzoyl]-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-3-fluorophenyl]boronic acid
SMILES[2H]C([2H])([2H])c1cc(C(=O)N(NC(=O)c2ccc(B(O)O)cc2F)[C@H](CC)C(C)(C)C)cc(C([2H])([2H])[2H])c1
InChIInChI=1S/C23H30BFN2O4/c1-7-20(23(4,5)6)27(22(29)16-11-14(2)10-15(3)12-16)26-21(28)18-9-8-17(24(30)31)13-19(18)25/h8-13,20,30-31H,7H2,1-6H3,(H,26,28)/t20-/m1/s1/i2D3,3D3
InChIKeyDHFWUILSJZRHHW-HMKMWLAXSA-N
MW434.35 g/mol
LogP2.73
Rot. Bonds7

About [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-3-fluorophenyl]boronic acid

[4-[[[3,5-bis(trideuteriomethyl)benzoyl]-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-3-fluorophenyl]boronic acid (PubChem CID 86280712) has the molecular formula C23H30BFN2O4 and a molecular weight of 434.35 g/mol. Its IUPAC name is [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-3-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[[[3,5-bis(trideuteriomethyl)benzoyl]-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-3-fluorophenyl]boronic acid
PubChem CID86280712
Molecular FormulaC23H30BFN2O4
Molecular Weight434.35 g/mol
Exact Mass434.27
IUPAC Name[4-[[[3,5-bis(trideuteriomethyl)benzoyl]-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-3-fluorophenyl]boronic acid
SMILES[2H]C([2H])([2H])c1cc(C(=O)N(NC(=O)c2ccc(B(O)O)cc2F)[C@H](CC)C(C)(C)C)cc(C([2H])([2H])[2H])c1
InChIInChI=1S/C23H30BFN2O4/c1-7-20(23(4,5)6)27(22(29)16-11-14(2)10-15(3)12-16)26-21(28)18-9-8-17(24(30)31)13-19(18)25/h8-13,20,30-31H,7H2,1-6H3,(H,26,28)/t20-/m1/s1/i2D3,3D3
InChIKeyDHFWUILSJZRHHW-HMKMWLAXSA-N
XLogP2.73
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[[3,5-bis(trideuteriomethyl)benzoyl]-(2,2-dimethyl-1-phenylpropyl)amino]carbamoyl]-3-fluorophenyl]boronic acid
CID 86280849
[4-[[[(3R)-2,2-dimethylpentan-3-yl]-(4,6-dimethylpyrimidine-2-carbonyl)amino]carbamoyl]-3-fluorophenyl]boronic acid
CID 86280847
[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid
CID 131746824
N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide
CID 78425845
[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-methylphenyl]boronic acid
CID 86282612
N'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide
CID 25143229
N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2-ethyl-3-methoxybenzohydrazide
CID 66764183
[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-fluorophenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 161293548
N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]naphthalene-1-carbohydrazide
CID 25143499
N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-5'-fluoro-5-oxospiro[1-oxa-3-aza-2-boranuidacyclopentane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-4'-carbohydrazide
CID 140852960
[3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid
CID 155640883
bis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methyl-N'-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide;methane
CID 159839822

Frequently Asked Questions

What is the IUPAC name of [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-3-fluorophenyl]boronic acid?
The IUPAC name of [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-3-fluorophenyl]boronic acid (CID 86280712) is [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-3-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-3-fluorophenyl]boronic acid?
The canonical SMILES for [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-3-fluorophenyl]boronic acid is [2H]C([2H])([2H])c1cc(C(=O)N(NC(=O)c2ccc(B(O)O)cc2F)[C@H](CC)C(C)(C)C)cc(C([2H])([2H])[2H])c1.
What is the InChIKey of [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-3-fluorophenyl]boronic acid?
The InChIKey is DHFWUILSJZRHHW-HMKMWLAXSA-N. The full InChI is InChI=1S/C23H30BFN2O4/c1-7-20(23(4,5)6)27(22(29)16-11-14(2)10-15(3)12-16)26-21(28)18-9-8-17(24(30)31)13-19(18)25/h8-13,20,30-31H,7H2,1-6H3,(H,26,28)/t20-/m1/s1/i2D3,3D3.
What are the key properties of [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-3-fluorophenyl]boronic acid?
[4-[[[3,5-bis(trideuteriomethyl)benzoyl]-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-3-fluorophenyl]boronic acid has a molecular weight of 434.35 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-3-fluorophenyl]boronic acid is sourced from PubChem (CID 86280712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).