CID 88613166

C18H16BF4N3O2S — CID 88613166

IUPAC—
SMILES[B]n1c(-c2ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn2)cc2cc(F)c(CC)cc21
InChIInChI=1S/C18H16BF4N3O2S/c1-3-11-7-16-12(6-14(11)20)8-17(26(16)19)15-5-4-13(9-24-15)29(27,28)25-10(2)18(21,22)23/h4-10,25H,3H2,1-2H3/t10-/m0/s1
InChIKeyIXHAOPICCJNHNH-JTQLQIEISA-N
MW425.22 g/mol
LogP3.57
Rot. Bonds5

About CID 88613166

CID 88613166 (PubChem CID 88613166) has the molecular formula C18H16BF4N3O2S and a molecular weight of 425.22 g/mol.

Molecular Properties

Compound NameCID 88613166
PubChem CID88613166
Molecular FormulaC18H16BF4N3O2S
Molecular Weight425.22 g/mol
Exact Mass425.10
IUPAC Name—
SMILES[B]n1c(-c2ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn2)cc2cc(F)c(CC)cc21
InChIInChI=1S/C18H16BF4N3O2S/c1-3-11-7-16-12(6-14(11)20)8-17(26(16)19)15-5-4-13(9-24-15)29(27,28)25-10(2)18(21,22)23/h4-10,25H,3H2,1-2H3/t10-/m0/s1
InChIKeyIXHAOPICCJNHNH-JTQLQIEISA-N
XLogP3.57
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.22
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 88613166 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 88613166?
The IUPAC name of CID 88613166 (CID 88613166) is not available.
What is the SMILES notation for CID 88613166?
The canonical SMILES for CID 88613166 is [B]n1c(-c2ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn2)cc2cc(F)c(CC)cc21.
What is the InChIKey of CID 88613166?
The InChIKey is IXHAOPICCJNHNH-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16BF4N3O2S/c1-3-11-7-16-12(6-14(11)20)8-17(26(16)19)15-5-4-13(9-24-15)29(27,28)25-10(2)18(21,22)23/h4-10,25H,3H2,1-2H3/t10-/m0/s1.
What are the key properties of CID 88613166?
CID 88613166 has a molecular weight of 425.22 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88613166 is sourced from PubChem (CID 88613166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).