CID 134799668

C21H26F3N3O5S — CID 134799668

IUPAC—
SMILESO=C(C1CCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)CC1)N1CCC(N2CCOC2=O)CC1
InChIInChI=1S/C21H26F3N3O5S/c22-21(23,24)16-2-1-3-18(14-16)33(30,31)26-10-4-15(5-11-26)19(28)25-8-6-17(7-9-25)27-12-13-32-20(27)29/h1-3,14-15,17H,4-13H2
InChIKeyFFBUHSAFQVQDGC-UHFFFAOYSA-N
MW489.52 g/mol
LogP2.76
Rot. Bonds4

About CID 134799668

CID 134799668 (PubChem CID 134799668) has the molecular formula C21H26F3N3O5S and a molecular weight of 489.52 g/mol.

Molecular Properties

Compound NameCID 134799668
PubChem CID134799668
Molecular FormulaC21H26F3N3O5S
Molecular Weight489.52 g/mol
Exact Mass489.15
IUPAC Name—
SMILESO=C(C1CCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)CC1)N1CCC(N2CCOC2=O)CC1
InChIInChI=1S/C21H26F3N3O5S/c22-21(23,24)16-2-1-3-18(14-16)33(30,31)26-10-4-15(5-11-26)19(28)25-8-6-17(7-9-25)27-12-13-32-20(27)29/h1-3,14-15,17H,4-13H2
InChIKeyFFBUHSAFQVQDGC-UHFFFAOYSA-N
XLogP2.76
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 52.76
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 134799668?
The IUPAC name of CID 134799668 (CID 134799668) is not available.
What is the SMILES notation for CID 134799668?
The canonical SMILES for CID 134799668 is O=C(C1CCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)CC1)N1CCC(N2CCOC2=O)CC1.
What is the InChIKey of CID 134799668?
The InChIKey is FFBUHSAFQVQDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O5S/c22-21(23,24)16-2-1-3-18(14-16)33(30,31)26-10-4-15(5-11-26)19(28)25-8-6-17(7-9-25)27-12-13-32-20(27)29/h1-3,14-15,17H,4-13H2.
What are the key properties of CID 134799668?
CID 134799668 has a molecular weight of 489.52 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134799668 is sourced from PubChem (CID 134799668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).