CID 156848946

C20H15BF3N3O2S — CID 156848946

IUPAC—
SMILES[B]c1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)OC)sc2C2CC2)cc1
InChIInChI=1S/C20H15BF3N3O2S/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/h4-9,11H,2-3H2,1H3,(H,25,26,27)
InChIKeyWNQUEXYUAGBYMO-UHFFFAOYSA-N
MW429.23 g/mol
LogP4.43
Rot. Bonds5

About CID 156848946

CID 156848946 (PubChem CID 156848946) has the molecular formula C20H15BF3N3O2S and a molecular weight of 429.23 g/mol.

Molecular Properties

Compound NameCID 156848946
PubChem CID156848946
Molecular FormulaC20H15BF3N3O2S
Molecular Weight429.23 g/mol
Exact Mass429.09
IUPAC Name—
SMILES[B]c1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)OC)sc2C2CC2)cc1
InChIInChI=1S/C20H15BF3N3O2S/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/h4-9,11H,2-3H2,1H3,(H,25,26,27)
InChIKeyWNQUEXYUAGBYMO-UHFFFAOYSA-N
XLogP4.43
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.23
LogP ≤ 54.43
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 156848946?
The IUPAC name of CID 156848946 (CID 156848946) is not available.
What is the SMILES notation for CID 156848946?
The canonical SMILES for CID 156848946 is [B]c1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)OC)sc2C2CC2)cc1.
What is the InChIKey of CID 156848946?
The InChIKey is WNQUEXYUAGBYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BF3N3O2S/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/h4-9,11H,2-3H2,1H3,(H,25,26,27).
What are the key properties of CID 156848946?
CID 156848946 has a molecular weight of 429.23 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156848946 is sourced from PubChem (CID 156848946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).