[4-[[[3,5-bis(trideuteriomethyl)benzoyl]-(2,2-dimethyl-1-phenylpropyl)amino]carbamoyl]-3-fluorophenyl]boronic acid

C27H30BFN2O4 — CID 86280849

IUPAC[4-[[[3,5-bis(trideuteriomethyl)benzoyl]-(2,2-dimethyl-1-phenylpropyl)amino]carbamoyl]-3-fluorophenyl]boronic acid
SMILES[2H]C([2H])([2H])c1cc(C(=O)N(NC(=O)c2ccc(B(O)O)cc2F)C(c2ccccc2)C(C)(C)C)cc(C([2H])([2H])[2H])c1
InChIInChI=1S/C27H30BFN2O4/c1-17-13-18(2)15-20(14-17)26(33)31(24(27(3,4)5)19-9-7-6-8-10-19)30-25(32)22-12-11-21(28(34)35)16-23(22)29/h6-16,24,34-35H,1-5H3,(H,30,32)/i1D3,2D3
InChIKeyBHMRXVSSLMWENQ-WFGJKAKNSA-N
MW482.39 g/mol
LogP3.70
Rot. Bonds7

About [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-(2,2-dimethyl-1-phenylpropyl)amino]carbamoyl]-3-fluorophenyl]boronic acid

[4-[[[3,5-bis(trideuteriomethyl)benzoyl]-(2,2-dimethyl-1-phenylpropyl)amino]carbamoyl]-3-fluorophenyl]boronic acid (PubChem CID 86280849) has the molecular formula C27H30BFN2O4 and a molecular weight of 482.39 g/mol. Its IUPAC name is [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-(2,2-dimethyl-1-phenylpropyl)amino]carbamoyl]-3-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[[[3,5-bis(trideuteriomethyl)benzoyl]-(2,2-dimethyl-1-phenylpropyl)amino]carbamoyl]-3-fluorophenyl]boronic acid
PubChem CID86280849
Molecular FormulaC27H30BFN2O4
Molecular Weight482.39 g/mol
Exact Mass482.27
IUPAC Name[4-[[[3,5-bis(trideuteriomethyl)benzoyl]-(2,2-dimethyl-1-phenylpropyl)amino]carbamoyl]-3-fluorophenyl]boronic acid
SMILES[2H]C([2H])([2H])c1cc(C(=O)N(NC(=O)c2ccc(B(O)O)cc2F)C(c2ccccc2)C(C)(C)C)cc(C([2H])([2H])[2H])c1
InChIInChI=1S/C27H30BFN2O4/c1-17-13-18(2)15-20(14-17)26(33)31(24(27(3,4)5)19-9-7-6-8-10-19)30-25(32)22-12-11-21(28(34)35)16-23(22)29/h6-16,24,34-35H,1-5H3,(H,30,32)/i1D3,2D3
InChIKeyBHMRXVSSLMWENQ-WFGJKAKNSA-N
XLogP3.70
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 53.70
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'}

Analyze [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-(2,2-dimethyl-1-phenylpropyl)amino]carbamoyl]-3-fluorophenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-(2,2-dimethyl-1-phenylpropyl)amino]carbamoyl]-3-fluorophenyl]boronic acid?
The IUPAC name of [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-(2,2-dimethyl-1-phenylpropyl)amino]carbamoyl]-3-fluorophenyl]boronic acid (CID 86280849) is [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-(2,2-dimethyl-1-phenylpropyl)amino]carbamoyl]-3-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-(2,2-dimethyl-1-phenylpropyl)amino]carbamoyl]-3-fluorophenyl]boronic acid?
The canonical SMILES for [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-(2,2-dimethyl-1-phenylpropyl)amino]carbamoyl]-3-fluorophenyl]boronic acid is [2H]C([2H])([2H])c1cc(C(=O)N(NC(=O)c2ccc(B(O)O)cc2F)C(c2ccccc2)C(C)(C)C)cc(C([2H])([2H])[2H])c1.
What is the InChIKey of [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-(2,2-dimethyl-1-phenylpropyl)amino]carbamoyl]-3-fluorophenyl]boronic acid?
The InChIKey is BHMRXVSSLMWENQ-WFGJKAKNSA-N. The full InChI is InChI=1S/C27H30BFN2O4/c1-17-13-18(2)15-20(14-17)26(33)31(24(27(3,4)5)19-9-7-6-8-10-19)30-25(32)22-12-11-21(28(34)35)16-23(22)29/h6-16,24,34-35H,1-5H3,(H,30,32)/i1D3,2D3.
What are the key properties of [4-[[[3,5-bis(trideuteriomethyl)benzoyl]-(2,2-dimethyl-1-phenylpropyl)amino]carbamoyl]-3-fluorophenyl]boronic acid?
[4-[[[3,5-bis(trideuteriomethyl)benzoyl]-(2,2-dimethyl-1-phenylpropyl)amino]carbamoyl]-3-fluorophenyl]boronic acid has a molecular weight of 482.39 g/mol, XLogP of 3.70, 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]-(2,2-dimethyl-1-phenylpropyl)amino]carbamoyl]-3-fluorophenyl]boronic acid is sourced from PubChem (CID 86280849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).