CID 166557272

C23H21F3N4O2Si — CID 166557272

IUPAC—
SMILESC[C@@H]1C[Si][C@](c2cccc(-c3nc4cc(CO)cc(C(F)(F)F)c4o3)c2)(c2nncn2C)C1
InChIInChI=1S/C23H21F3N4O2Si/c1-13-9-22(33-11-13,21-29-27-12-30(21)2)16-5-3-4-15(8-16)20-28-18-7-14(10-31)6-17(19(18)32-20)23(24,25)26/h3-8,12-13,31H,9-11H2,1-2H3/t13-,22+/m0/s1
InChIKeyULFGYSKCPYLJGP-WHEQGISXSA-N
MW470.53 g/mol
LogP4.54
Rot. Bonds4

About CID 166557272

CID 166557272 (PubChem CID 166557272) has the molecular formula C23H21F3N4O2Si and a molecular weight of 470.53 g/mol.

Molecular Properties

Compound NameCID 166557272
PubChem CID166557272
Molecular FormulaC23H21F3N4O2Si
Molecular Weight470.53 g/mol
Exact Mass470.14
IUPAC Name—
SMILESC[C@@H]1C[Si][C@](c2cccc(-c3nc4cc(CO)cc(C(F)(F)F)c4o3)c2)(c2nncn2C)C1
InChIInChI=1S/C23H21F3N4O2Si/c1-13-9-22(33-11-13,21-29-27-12-30(21)2)16-5-3-4-15(8-16)20-28-18-7-14(10-31)6-17(19(18)32-20)23(24,25)26/h3-8,12-13,31H,9-11H2,1-2H3/t13-,22+/m0/s1
InChIKeyULFGYSKCPYLJGP-WHEQGISXSA-N
XLogP4.54
TPSA76.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.54
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 166557272?
The IUPAC name of CID 166557272 (CID 166557272) is not available.
What is the SMILES notation for CID 166557272?
The canonical SMILES for CID 166557272 is C[C@@H]1C[Si][C@](c2cccc(-c3nc4cc(CO)cc(C(F)(F)F)c4o3)c2)(c2nncn2C)C1.
What is the InChIKey of CID 166557272?
The InChIKey is ULFGYSKCPYLJGP-WHEQGISXSA-N. The full InChI is InChI=1S/C23H21F3N4O2Si/c1-13-9-22(33-11-13,21-29-27-12-30(21)2)16-5-3-4-15(8-16)20-28-18-7-14(10-31)6-17(19(18)32-20)23(24,25)26/h3-8,12-13,31H,9-11H2,1-2H3/t13-,22+/m0/s1.
What are the key properties of CID 166557272?
CID 166557272 has a molecular weight of 470.53 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166557272 is sourced from PubChem (CID 166557272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).