CID 134797383

C26H27F3N2O3S — CID 134797383

IUPAC—
SMILESCOc1cccc(-c2ccc(CN3CCCC(N[S+](=O)([O-])c4cccc(C(F)(F)F)c4)C3)cc2)c1
InChIInChI=1S/C26H27F3N2O3S/c1-34-24-8-2-5-21(15-24)20-12-10-19(11-13-20)17-31-14-4-7-23(18-31)30-35(32,33)25-9-3-6-22(16-25)26(27,28)29/h2-3,5-6,8-13,15-16,23H,4,7,14,17-18H2,1H3,(H-,30,32,33)
InChIKeyNJTXHLQCIWNOPS-UHFFFAOYSA-N
MW504.57 g/mol
LogP5.54
Rot. Bonds7

About CID 134797383

CID 134797383 (PubChem CID 134797383) has the molecular formula C26H27F3N2O3S and a molecular weight of 504.57 g/mol.

Molecular Properties

Compound NameCID 134797383
PubChem CID134797383
Molecular FormulaC26H27F3N2O3S
Molecular Weight504.57 g/mol
Exact Mass504.17
IUPAC Name—
SMILESCOc1cccc(-c2ccc(CN3CCCC(N[S+](=O)([O-])c4cccc(C(F)(F)F)c4)C3)cc2)c1
InChIInChI=1S/C26H27F3N2O3S/c1-34-24-8-2-5-21(15-24)20-12-10-19(11-13-20)17-31-14-4-7-23(18-31)30-35(32,33)25-9-3-6-22(16-25)26(27,28)29/h2-3,5-6,8-13,15-16,23H,4,7,14,17-18H2,1H3,(H-,30,32,33)
InChIKeyNJTXHLQCIWNOPS-UHFFFAOYSA-N
XLogP5.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 55.54
H-Bond Donors ≤ 51
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 134797383?
The IUPAC name of CID 134797383 (CID 134797383) is not available.
What is the SMILES notation for CID 134797383?
The canonical SMILES for CID 134797383 is COc1cccc(-c2ccc(CN3CCCC(N[S+](=O)([O-])c4cccc(C(F)(F)F)c4)C3)cc2)c1.
What is the InChIKey of CID 134797383?
The InChIKey is NJTXHLQCIWNOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O3S/c1-34-24-8-2-5-21(15-24)20-12-10-19(11-13-20)17-31-14-4-7-23(18-31)30-35(32,33)25-9-3-6-22(16-25)26(27,28)29/h2-3,5-6,8-13,15-16,23H,4,7,14,17-18H2,1H3,(H-,30,32,33).
What are the key properties of CID 134797383?
CID 134797383 has a molecular weight of 504.57 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134797383 is sourced from PubChem (CID 134797383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).