CID 134799221

C18H15F3N4O2S — CID 134799221

IUPAC—
SMILESO=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCn2c(nnc2-c2ccccc2)C1
InChIInChI=1S/C18H15F3N4O2S/c19-18(20,21)14-7-4-8-15(11-14)28(26,27)24-9-10-25-16(12-24)22-23-17(25)13-5-2-1-3-6-13/h1-8,11H,9-10,12H2
InChIKeyDBYJARIGQVBROD-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.38
Rot. Bonds3

About CID 134799221

CID 134799221 (PubChem CID 134799221) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol.

Molecular Properties

Compound NameCID 134799221
PubChem CID134799221
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name—
SMILESO=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCn2c(nnc2-c2ccccc2)C1
InChIInChI=1S/C18H15F3N4O2S/c19-18(20,21)14-7-4-8-15(11-14)28(26,27)24-9-10-25-16(12-24)22-23-17(25)13-5-2-1-3-6-13/h1-8,11H,9-10,12H2
InChIKeyDBYJARIGQVBROD-UHFFFAOYSA-N
XLogP3.38
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.38
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 134799221?
The IUPAC name of CID 134799221 (CID 134799221) is not available.
What is the SMILES notation for CID 134799221?
The canonical SMILES for CID 134799221 is O=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCn2c(nnc2-c2ccccc2)C1.
What is the InChIKey of CID 134799221?
The InChIKey is DBYJARIGQVBROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c19-18(20,21)14-7-4-8-15(11-14)28(26,27)24-9-10-25-16(12-24)22-23-17(25)13-5-2-1-3-6-13/h1-8,11H,9-10,12H2.
What are the key properties of CID 134799221?
CID 134799221 has a molecular weight of 408.41 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134799221 is sourced from PubChem (CID 134799221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).