CID 134799045

C21H26F3N3O5S — CID 134799045

IUPAC—
SMILESO=C(C1CCCN1[S+](=O)([O-])c1cccc(C(F)(F)F)c1)N1CCC(N2CCOCC2=O)CC1
InChIInChI=1S/C21H26F3N3O5S/c22-21(23,24)15-3-1-4-17(13-15)33(30,31)27-8-2-5-18(27)20(29)25-9-6-16(7-10-25)26-11-12-32-14-19(26)28/h1,3-4,13,16,18H,2,5-12,14H2
InChIKeyYJAWUBYZVLSZQV-UHFFFAOYSA-N
MW489.52 g/mol
LogP1.92
Rot. Bonds4

About CID 134799045

CID 134799045 (PubChem CID 134799045) has the molecular formula C21H26F3N3O5S and a molecular weight of 489.52 g/mol.

Molecular Properties

Compound NameCID 134799045
PubChem CID134799045
Molecular FormulaC21H26F3N3O5S
Molecular Weight489.52 g/mol
Exact Mass489.15
IUPAC Name—
SMILESO=C(C1CCCN1[S+](=O)([O-])c1cccc(C(F)(F)F)c1)N1CCC(N2CCOCC2=O)CC1
InChIInChI=1S/C21H26F3N3O5S/c22-21(23,24)15-3-1-4-17(13-15)33(30,31)27-8-2-5-18(27)20(29)25-9-6-16(7-10-25)26-11-12-32-14-19(26)28/h1,3-4,13,16,18H,2,5-12,14H2
InChIKeyYJAWUBYZVLSZQV-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
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 134799045?
The IUPAC name of CID 134799045 (CID 134799045) is not available.
What is the SMILES notation for CID 134799045?
The canonical SMILES for CID 134799045 is O=C(C1CCCN1[S+](=O)([O-])c1cccc(C(F)(F)F)c1)N1CCC(N2CCOCC2=O)CC1.
What is the InChIKey of CID 134799045?
The InChIKey is YJAWUBYZVLSZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O5S/c22-21(23,24)15-3-1-4-17(13-15)33(30,31)27-8-2-5-18(27)20(29)25-9-6-16(7-10-25)26-11-12-32-14-19(26)28/h1,3-4,13,16,18H,2,5-12,14H2.
What are the key properties of CID 134799045?
CID 134799045 has a molecular weight of 489.52 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134799045 is sourced from PubChem (CID 134799045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).