CID 134790148

C23H19ClF3N3O2S — CID 134790148

IUPAC—
SMILESO=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCc2nc(C3CC3)nc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C23H19ClF3N3O2S/c24-17-8-6-14(7-9-17)21-19-13-30(11-10-20(19)28-22(29-21)15-4-5-15)33(31,32)18-3-1-2-16(12-18)23(25,26)27/h1-3,6-9,12,15H,4-5,10-11,13H2
InChIKeyYGHKDPLCTOLSQX-UHFFFAOYSA-N
MW493.94 g/mol
LogP5.66
Rot. Bonds4

About CID 134790148

CID 134790148 (PubChem CID 134790148) has the molecular formula C23H19ClF3N3O2S and a molecular weight of 493.94 g/mol.

Molecular Properties

Compound NameCID 134790148
PubChem CID134790148
Molecular FormulaC23H19ClF3N3O2S
Molecular Weight493.94 g/mol
Exact Mass493.08
IUPAC Name—
SMILESO=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCc2nc(C3CC3)nc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C23H19ClF3N3O2S/c24-17-8-6-14(7-9-17)21-19-13-30(11-10-20(19)28-22(29-21)15-4-5-15)33(31,32)18-3-1-2-16(12-18)23(25,26)27/h1-3,6-9,12,15H,4-5,10-11,13H2
InChIKeyYGHKDPLCTOLSQX-UHFFFAOYSA-N
XLogP5.66
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.94
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 134790148?
The IUPAC name of CID 134790148 (CID 134790148) is not available.
What is the SMILES notation for CID 134790148?
The canonical SMILES for CID 134790148 is O=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCc2nc(C3CC3)nc(-c3ccc(Cl)cc3)c2C1.
What is the InChIKey of CID 134790148?
The InChIKey is YGHKDPLCTOLSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O2S/c24-17-8-6-14(7-9-17)21-19-13-30(11-10-20(19)28-22(29-21)15-4-5-15)33(31,32)18-3-1-2-16(12-18)23(25,26)27/h1-3,6-9,12,15H,4-5,10-11,13H2.
What are the key properties of CID 134790148?
CID 134790148 has a molecular weight of 493.94 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790148 is sourced from PubChem (CID 134790148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).