CID 158788898

C21H23BF3N4O — CID 158788898

IUPAC—
SMILESCC.CNc1cnc2cc(CC(=O)Cc3cccc(C(F)(F)F)c3)c(C)nc2n1.[B]
InChIInChI=1S/C19H17F3N4O.C2H6.B/c1-11-13(9-16-18(25-11)26-17(23-2)10-24-16)8-15(27)7-12-4-3-5-14(6-12)19(20,21)22;1-2;/h3-6,9-10H,7-8H2,1-2H3,(H,23,25,26);1-2H3;
InChIKeyVRAVABREBSMGRK-UHFFFAOYSA-N
MW415.25 g/mol
LogP4.39
Rot. Bonds5

About CID 158788898

CID 158788898 (PubChem CID 158788898) has the molecular formula C21H23BF3N4O and a molecular weight of 415.25 g/mol.

Molecular Properties

Compound NameCID 158788898
PubChem CID158788898
Molecular FormulaC21H23BF3N4O
Molecular Weight415.25 g/mol
Exact Mass415.19
IUPAC Name—
SMILESCC.CNc1cnc2cc(CC(=O)Cc3cccc(C(F)(F)F)c3)c(C)nc2n1.[B]
InChIInChI=1S/C19H17F3N4O.C2H6.B/c1-11-13(9-16-18(25-11)26-17(23-2)10-24-16)8-15(27)7-12-4-3-5-14(6-12)19(20,21)22;1-2;/h3-6,9-10H,7-8H2,1-2H3,(H,23,25,26);1-2H3;
InChIKeyVRAVABREBSMGRK-UHFFFAOYSA-N
XLogP4.39
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 158788898?
The IUPAC name of CID 158788898 (CID 158788898) is not available.
What is the SMILES notation for CID 158788898?
The canonical SMILES for CID 158788898 is CC.CNc1cnc2cc(CC(=O)Cc3cccc(C(F)(F)F)c3)c(C)nc2n1.[B].
What is the InChIKey of CID 158788898?
The InChIKey is VRAVABREBSMGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O.C2H6.B/c1-11-13(9-16-18(25-11)26-17(23-2)10-24-16)8-15(27)7-12-4-3-5-14(6-12)19(20,21)22;1-2;/h3-6,9-10H,7-8H2,1-2H3,(H,23,25,26);1-2H3;.
What are the key properties of CID 158788898?
CID 158788898 has a molecular weight of 415.25 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158788898 is sourced from PubChem (CID 158788898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).