CID 163296589

C19H22B5ClFN3O2 — CID 163296589

IUPAC—
SMILES[B]C([B])(NC(=O)c1cc(F)cc(Cl)c1)C1CCN(CC(=O)NC(C)(C)C([B])([B])[B])CC1
InChIInChI=1S/C19H22B5ClFN3O2/c1-17(2,19(22,23)24)27-15(30)10-29-5-3-12(4-6-29)18(20,21)28-16(31)11-7-13(25)9-14(26)8-11/h7-9,12H,3-6,10H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyICWWSGAFNOIMJX-UHFFFAOYSA-N
MW432.92 g/mol
LogP0.39
Rot. Bonds7

About CID 163296589

CID 163296589 (PubChem CID 163296589) has the molecular formula C19H22B5ClFN3O2 and a molecular weight of 432.92 g/mol.

Molecular Properties

Compound NameCID 163296589
PubChem CID163296589
Molecular FormulaC19H22B5ClFN3O2
Molecular Weight432.92 g/mol
Exact Mass433.18
IUPAC Name—
SMILES[B]C([B])(NC(=O)c1cc(F)cc(Cl)c1)C1CCN(CC(=O)NC(C)(C)C([B])([B])[B])CC1
InChIInChI=1S/C19H22B5ClFN3O2/c1-17(2,19(22,23)24)27-15(30)10-29-5-3-12(4-6-29)18(20,21)28-16(31)11-7-13(25)9-14(26)8-11/h7-9,12H,3-6,10H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyICWWSGAFNOIMJX-UHFFFAOYSA-N
XLogP0.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163296589?
The IUPAC name of CID 163296589 (CID 163296589) is not available.
What is the SMILES notation for CID 163296589?
The canonical SMILES for CID 163296589 is [B]C([B])(NC(=O)c1cc(F)cc(Cl)c1)C1CCN(CC(=O)NC(C)(C)C([B])([B])[B])CC1.
What is the InChIKey of CID 163296589?
The InChIKey is ICWWSGAFNOIMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22B5ClFN3O2/c1-17(2,19(22,23)24)27-15(30)10-29-5-3-12(4-6-29)18(20,21)28-16(31)11-7-13(25)9-14(26)8-11/h7-9,12H,3-6,10H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of CID 163296589?
CID 163296589 has a molecular weight of 432.92 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163296589 is sourced from PubChem (CID 163296589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).