CID 134799557

C23H24F3N5O3S — CID 134799557

IUPAC—
SMILESO=C(C1CCCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)C1)N1CCC(c2nc3ccncc3[nH]2)C1
InChIInChI=1S/C23H24F3N5O3S/c24-23(25,26)17-4-1-5-18(11-17)35(33,34)31-9-2-3-16(14-31)22(32)30-10-7-15(13-30)21-28-19-6-8-27-12-20(19)29-21/h1,4-6,8,11-12,15-16H,2-3,7,9-10,13-14H2,(H-,27,28,29,33,34)
InChIKeyVVEOGDQVYBKUQT-UHFFFAOYSA-N
MW507.54 g/mol
LogP3.61
Rot. Bonds4

About CID 134799557

CID 134799557 (PubChem CID 134799557) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol.

Molecular Properties

Compound NameCID 134799557
PubChem CID134799557
Molecular FormulaC23H24F3N5O3S
Molecular Weight507.54 g/mol
Exact Mass507.16
IUPAC Name—
SMILESO=C(C1CCCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)C1)N1CCC(c2nc3ccncc3[nH]2)C1
InChIInChI=1S/C23H24F3N5O3S/c24-23(25,26)17-4-1-5-18(11-17)35(33,34)31-9-2-3-16(14-31)22(32)30-10-7-15(13-30)21-28-19-6-8-27-12-20(19)29-21/h1,4-6,8,11-12,15-16H,2-3,7,9-10,13-14H2,(H-,27,28,29,33,34)
InChIKeyVVEOGDQVYBKUQT-UHFFFAOYSA-N
XLogP3.61
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
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 134799557?
The IUPAC name of CID 134799557 (CID 134799557) is not available.
What is the SMILES notation for CID 134799557?
The canonical SMILES for CID 134799557 is O=C(C1CCCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)C1)N1CCC(c2nc3ccncc3[nH]2)C1.
What is the InChIKey of CID 134799557?
The InChIKey is VVEOGDQVYBKUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c24-23(25,26)17-4-1-5-18(11-17)35(33,34)31-9-2-3-16(14-31)22(32)30-10-7-15(13-30)21-28-19-6-8-27-12-20(19)29-21/h1,4-6,8,11-12,15-16H,2-3,7,9-10,13-14H2,(H-,27,28,29,33,34).
What are the key properties of CID 134799557?
CID 134799557 has a molecular weight of 507.54 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134799557 is sourced from PubChem (CID 134799557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).