CID 156848945

C22H21BF3N3O2S — CID 156848945

IUPAC—
SMILESCC.[B]c1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)OC)sc2C2CC2)cc1
InChIInChI=1S/C20H15BF3N3O2S.C2H6/c1-29-18(28)14-8-12(20(22,23)24)9-25-17(14)27-19-26-15(16(30-19)11-2-3-11)10-4-6-13(21)7-5-10;1-2/h4-9,11H,2-3H2,1H3,(H,25,26,27);1-2H3
InChIKeyKHLPGVUJVYGJCM-UHFFFAOYSA-N
MW459.30 g/mol
LogP5.45
Rot. Bonds5

About CID 156848945

CID 156848945 (PubChem CID 156848945) has the molecular formula C22H21BF3N3O2S and a molecular weight of 459.30 g/mol.

Molecular Properties

Compound NameCID 156848945
PubChem CID156848945
Molecular FormulaC22H21BF3N3O2S
Molecular Weight459.30 g/mol
Exact Mass459.14
IUPAC Name—
SMILESCC.[B]c1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)OC)sc2C2CC2)cc1
InChIInChI=1S/C20H15BF3N3O2S.C2H6/c1-29-18(28)14-8-12(20(22,23)24)9-25-17(14)27-19-26-15(16(30-19)11-2-3-11)10-4-6-13(21)7-5-10;1-2/h4-9,11H,2-3H2,1H3,(H,25,26,27);1-2H3
InChIKeyKHLPGVUJVYGJCM-UHFFFAOYSA-N
XLogP5.45
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.30
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 156848945?
The IUPAC name of CID 156848945 (CID 156848945) is not available.
What is the SMILES notation for CID 156848945?
The canonical SMILES for CID 156848945 is CC.[B]c1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)OC)sc2C2CC2)cc1.
What is the InChIKey of CID 156848945?
The InChIKey is KHLPGVUJVYGJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BF3N3O2S.C2H6/c1-29-18(28)14-8-12(20(22,23)24)9-25-17(14)27-19-26-15(16(30-19)11-2-3-11)10-4-6-13(21)7-5-10;1-2/h4-9,11H,2-3H2,1H3,(H,25,26,27);1-2H3.
What are the key properties of CID 156848945?
CID 156848945 has a molecular weight of 459.30 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156848945 is sourced from PubChem (CID 156848945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).