CID 171507118

C18H9B3ClF7N4O4 — CID 171507118

IUPAC—
SMILES[B]C1(O)NC(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2OC(=O)N(C)c2ccc(F)c(Cl)n2)C1([B])[B]
InChIInChI=1S/C18H9B3ClF7N4O4/c1-32(10-3-2-8(23)12(22)30-10)14(35)37-11-7(16(27,28)29)4-6(15(24,25)26)5-9(11)33-13(34)31-18(21,36)17(33,19)20/h2-5,36H,1H3,(H,31,34)
InChIKeyXWZKQFMAEHHORF-UHFFFAOYSA-N
MW546.17 g/mol
LogP2.88
Rot. Bonds3

About CID 171507118

CID 171507118 (PubChem CID 171507118) has the molecular formula C18H9B3ClF7N4O4 and a molecular weight of 546.17 g/mol.

Molecular Properties

Compound NameCID 171507118
PubChem CID171507118
Molecular FormulaC18H9B3ClF7N4O4
Molecular Weight546.17 g/mol
Exact Mass546.05
IUPAC Name—
SMILES[B]C1(O)NC(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2OC(=O)N(C)c2ccc(F)c(Cl)n2)C1([B])[B]
InChIInChI=1S/C18H9B3ClF7N4O4/c1-32(10-3-2-8(23)12(22)30-10)14(35)37-11-7(16(27,28)29)4-6(15(24,25)26)5-9(11)33-13(34)31-18(21,36)17(33,19)20/h2-5,36H,1H3,(H,31,34)
InChIKeyXWZKQFMAEHHORF-UHFFFAOYSA-N
XLogP2.88
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.17
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171507118?
The IUPAC name of CID 171507118 (CID 171507118) is not available.
What is the SMILES notation for CID 171507118?
The canonical SMILES for CID 171507118 is [B]C1(O)NC(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2OC(=O)N(C)c2ccc(F)c(Cl)n2)C1([B])[B].
What is the InChIKey of CID 171507118?
The InChIKey is XWZKQFMAEHHORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9B3ClF7N4O4/c1-32(10-3-2-8(23)12(22)30-10)14(35)37-11-7(16(27,28)29)4-6(15(24,25)26)5-9(11)33-13(34)31-18(21,36)17(33,19)20/h2-5,36H,1H3,(H,31,34).
What are the key properties of CID 171507118?
CID 171507118 has a molecular weight of 546.17 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171507118 is sourced from PubChem (CID 171507118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).