CID 158693904

C20H21BF3N4O — CID 158693904

IUPAC—
SMILESCC.CNc1cnc2cc(CC(=O)c3cccc(C(F)(F)F)c3)c(C)nc2n1.[B]
InChIInChI=1S/C18H15F3N4O.C2H6.B/c1-10-12(7-14-17(24-10)25-16(22-2)9-23-14)8-15(26)11-4-3-5-13(6-11)18(19,20)21;1-2;/h3-7,9H,8H2,1-2H3,(H,22,24,25);1-2H3;
InChIKeyICZKJLRVMMMAIH-UHFFFAOYSA-N
MW401.22 g/mol
LogP4.46
Rot. Bonds4

About CID 158693904

CID 158693904 (PubChem CID 158693904) has the molecular formula C20H21BF3N4O and a molecular weight of 401.22 g/mol.

Molecular Properties

Compound NameCID 158693904
PubChem CID158693904
Molecular FormulaC20H21BF3N4O
Molecular Weight401.22 g/mol
Exact Mass401.18
IUPAC Name—
SMILESCC.CNc1cnc2cc(CC(=O)c3cccc(C(F)(F)F)c3)c(C)nc2n1.[B]
InChIInChI=1S/C18H15F3N4O.C2H6.B/c1-10-12(7-14-17(24-10)25-16(22-2)9-23-14)8-15(26)11-4-3-5-13(6-11)18(19,20)21;1-2;/h3-7,9H,8H2,1-2H3,(H,22,24,25);1-2H3;
InChIKeyICZKJLRVMMMAIH-UHFFFAOYSA-N
XLogP4.46
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 54.46
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 158693904?
The IUPAC name of CID 158693904 (CID 158693904) is not available.
What is the SMILES notation for CID 158693904?
The canonical SMILES for CID 158693904 is CC.CNc1cnc2cc(CC(=O)c3cccc(C(F)(F)F)c3)c(C)nc2n1.[B].
What is the InChIKey of CID 158693904?
The InChIKey is ICZKJLRVMMMAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O.C2H6.B/c1-10-12(7-14-17(24-10)25-16(22-2)9-23-14)8-15(26)11-4-3-5-13(6-11)18(19,20)21;1-2;/h3-7,9H,8H2,1-2H3,(H,22,24,25);1-2H3;.
What are the key properties of CID 158693904?
CID 158693904 has a molecular weight of 401.22 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158693904 is sourced from PubChem (CID 158693904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).