CID 134798661

C22H28F3N3O5S — CID 134798661

IUPAC—
SMILESO=C(C1CCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)CC1)N1CCC(N2CCOCC2=O)CC1
InChIInChI=1S/C22H28F3N3O5S/c23-22(24,25)17-2-1-3-19(14-17)34(31,32)27-10-4-16(5-11-27)21(30)26-8-6-18(7-9-26)28-12-13-33-15-20(28)29/h1-3,14,16,18H,4-13,15H2
InChIKeyNDROIGXWZKQKSR-UHFFFAOYSA-N
MW503.54 g/mol
LogP2.17
Rot. Bonds4

About CID 134798661

CID 134798661 (PubChem CID 134798661) has the molecular formula C22H28F3N3O5S and a molecular weight of 503.54 g/mol.

Molecular Properties

Compound NameCID 134798661
PubChem CID134798661
Molecular FormulaC22H28F3N3O5S
Molecular Weight503.54 g/mol
Exact Mass503.17
IUPAC Name—
SMILESO=C(C1CCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)CC1)N1CCC(N2CCOCC2=O)CC1
InChIInChI=1S/C22H28F3N3O5S/c23-22(24,25)17-2-1-3-19(14-17)34(31,32)27-10-4-16(5-11-27)21(30)26-8-6-18(7-9-26)28-12-13-33-15-20(28)29/h1-3,14,16,18H,4-13,15H2
InChIKeyNDROIGXWZKQKSR-UHFFFAOYSA-N
XLogP2.17
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 52.17
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 134798661?
The IUPAC name of CID 134798661 (CID 134798661) is not available.
What is the SMILES notation for CID 134798661?
The canonical SMILES for CID 134798661 is O=C(C1CCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)CC1)N1CCC(N2CCOCC2=O)CC1.
What is the InChIKey of CID 134798661?
The InChIKey is NDROIGXWZKQKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O5S/c23-22(24,25)17-2-1-3-19(14-17)34(31,32)27-10-4-16(5-11-27)21(30)26-8-6-18(7-9-26)28-12-13-33-15-20(28)29/h1-3,14,16,18H,4-13,15H2.
What are the key properties of CID 134798661?
CID 134798661 has a molecular weight of 503.54 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134798661 is sourced from PubChem (CID 134798661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).