CID 134792935

C22H20F3N3O3S — CID 134792935

IUPAC—
SMILESCOc1ccc(-c2nc(C)nc3c2CN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)CC3)cc1
InChIInChI=1S/C22H20F3N3O3S/c1-14-26-20-10-11-28(32(29,30)18-5-3-4-16(12-18)22(23,24)25)13-19(20)21(27-14)15-6-8-17(31-2)9-7-15/h3-9,12H,10-11,13H2,1-2H3
InChIKeyMCDKSDOKPVHUPI-UHFFFAOYSA-N
MW463.48 g/mol
LogP4.44
Rot. Bonds4

About CID 134792935

CID 134792935 (PubChem CID 134792935) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol.

Molecular Properties

Compound NameCID 134792935
PubChem CID134792935
Molecular FormulaC22H20F3N3O3S
Molecular Weight463.48 g/mol
Exact Mass463.12
IUPAC Name—
SMILESCOc1ccc(-c2nc(C)nc3c2CN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)CC3)cc1
InChIInChI=1S/C22H20F3N3O3S/c1-14-26-20-10-11-28(32(29,30)18-5-3-4-16(12-18)22(23,24)25)13-19(20)21(27-14)15-6-8-17(31-2)9-7-15/h3-9,12H,10-11,13H2,1-2H3
InChIKeyMCDKSDOKPVHUPI-UHFFFAOYSA-N
XLogP4.44
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134792935?
The IUPAC name of CID 134792935 (CID 134792935) is not available.
What is the SMILES notation for CID 134792935?
The canonical SMILES for CID 134792935 is COc1ccc(-c2nc(C)nc3c2CN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)CC3)cc1.
What is the InChIKey of CID 134792935?
The InChIKey is MCDKSDOKPVHUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c1-14-26-20-10-11-28(32(29,30)18-5-3-4-16(12-18)22(23,24)25)13-19(20)21(27-14)15-6-8-17(31-2)9-7-15/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of CID 134792935?
CID 134792935 has a molecular weight of 463.48 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134792935 is sourced from PubChem (CID 134792935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).