CID 134799173

C22H28F3N3O4S — CID 134799173

IUPAC—
SMILESO=C(C1CCCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)C1)N1CCC(N2CCCC2=O)CC1
InChIInChI=1S/C22H28F3N3O4S/c23-22(24,25)17-5-1-6-19(14-17)33(31,32)27-10-2-4-16(15-27)21(30)26-12-8-18(9-13-26)28-11-3-7-20(28)29/h1,5-6,14,16,18H,2-4,7-13,15H2
InChIKeyUCBVCSRSXCFRHE-UHFFFAOYSA-N
MW487.54 g/mol
LogP2.93
Rot. Bonds4

About CID 134799173

CID 134799173 (PubChem CID 134799173) has the molecular formula C22H28F3N3O4S and a molecular weight of 487.54 g/mol.

Molecular Properties

Compound NameCID 134799173
PubChem CID134799173
Molecular FormulaC22H28F3N3O4S
Molecular Weight487.54 g/mol
Exact Mass487.18
IUPAC Name—
SMILESO=C(C1CCCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)C1)N1CCC(N2CCCC2=O)CC1
InChIInChI=1S/C22H28F3N3O4S/c23-22(24,25)17-5-1-6-19(14-17)33(31,32)27-10-2-4-16(15-27)21(30)26-12-8-18(9-13-26)28-11-3-7-20(28)29/h1,5-6,14,16,18H,2-4,7-13,15H2
InChIKeyUCBVCSRSXCFRHE-UHFFFAOYSA-N
XLogP2.93
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 134799173 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 134799173?
The IUPAC name of CID 134799173 (CID 134799173) is not available.
What is the SMILES notation for CID 134799173?
The canonical SMILES for CID 134799173 is O=C(C1CCCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)C1)N1CCC(N2CCCC2=O)CC1.
What is the InChIKey of CID 134799173?
The InChIKey is UCBVCSRSXCFRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O4S/c23-22(24,25)17-5-1-6-19(14-17)33(31,32)27-10-2-4-16(15-27)21(30)26-12-8-18(9-13-26)28-11-3-7-20(28)29/h1,5-6,14,16,18H,2-4,7-13,15H2.
What are the key properties of CID 134799173?
CID 134799173 has a molecular weight of 487.54 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134799173 is sourced from PubChem (CID 134799173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).