CID 134789140

C18H18F3N3O3S — CID 134789140

IUPAC—
SMILESO=[S+]1([O-])NC2(CCN(Cc3ccc(C(F)(F)F)cc3)C2)COc2ncccc21
InChIInChI=1S/C18H18F3N3O3S/c19-18(20,21)14-5-3-13(4-6-14)10-24-9-7-17(11-24)12-27-16-15(2-1-8-22-16)28(25,26)23-17/h1-6,8H,7,9-12H2,(H-,23,25,26)
InChIKeyBNKBPFMCTBXMQE-UHFFFAOYSA-N
MW413.42 g/mol
LogP2.63
Rot. Bonds2

About CID 134789140

CID 134789140 (PubChem CID 134789140) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol.

Molecular Properties

Compound NameCID 134789140
PubChem CID134789140
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name—
SMILESO=[S+]1([O-])NC2(CCN(Cc3ccc(C(F)(F)F)cc3)C2)COc2ncccc21
InChIInChI=1S/C18H18F3N3O3S/c19-18(20,21)14-5-3-13(4-6-14)10-24-9-7-17(11-24)12-27-16-15(2-1-8-22-16)28(25,26)23-17/h1-6,8H,7,9-12H2,(H-,23,25,26)
InChIKeyBNKBPFMCTBXMQE-UHFFFAOYSA-N
XLogP2.63
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 134789140 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 134789140?
The IUPAC name of CID 134789140 (CID 134789140) is not available.
What is the SMILES notation for CID 134789140?
The canonical SMILES for CID 134789140 is O=[S+]1([O-])NC2(CCN(Cc3ccc(C(F)(F)F)cc3)C2)COc2ncccc21.
What is the InChIKey of CID 134789140?
The InChIKey is BNKBPFMCTBXMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c19-18(20,21)14-5-3-13(4-6-14)10-24-9-7-17(11-24)12-27-16-15(2-1-8-22-16)28(25,26)23-17/h1-6,8H,7,9-12H2,(H-,23,25,26).
What are the key properties of CID 134789140?
CID 134789140 has a molecular weight of 413.42 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789140 is sourced from PubChem (CID 134789140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).