CID 134788006

C19H20F3N3O3S — CID 134788006

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCCN(Cc3cccc(C(F)(F)F)c3)C2)Oc2ncccc21
InChIInChI=1S/C19H20F3N3O3S/c20-19(21,22)15-5-1-4-14(10-15)11-25-9-3-7-18(13-25)12-24-29(26,27)16-6-2-8-23-17(16)28-18/h1-2,4-6,8,10H,3,7,9,11-13H2,(H-,24,26,27)
InChIKeyBNTQEWKEAAISMU-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.02
Rot. Bonds2

About CID 134788006

CID 134788006 (PubChem CID 134788006) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol.

Molecular Properties

Compound NameCID 134788006
PubChem CID134788006
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCCN(Cc3cccc(C(F)(F)F)c3)C2)Oc2ncccc21
InChIInChI=1S/C19H20F3N3O3S/c20-19(21,22)15-5-1-4-14(10-15)11-25-9-3-7-18(13-25)12-24-29(26,27)16-6-2-8-23-17(16)28-18/h1-2,4-6,8,10H,3,7,9,11-13H2,(H-,24,26,27)
InChIKeyBNTQEWKEAAISMU-UHFFFAOYSA-N
XLogP3.02
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.02
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 134788006?
The IUPAC name of CID 134788006 (CID 134788006) is not available.
What is the SMILES notation for CID 134788006?
The canonical SMILES for CID 134788006 is O=[S+]1([O-])NCC2(CCCN(Cc3cccc(C(F)(F)F)c3)C2)Oc2ncccc21.
What is the InChIKey of CID 134788006?
The InChIKey is BNTQEWKEAAISMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c20-19(21,22)15-5-1-4-14(10-15)11-25-9-3-7-18(13-25)12-24-29(26,27)16-6-2-8-23-17(16)28-18/h1-2,4-6,8,10H,3,7,9,11-13H2,(H-,24,26,27).
What are the key properties of CID 134788006?
CID 134788006 has a molecular weight of 427.45 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788006 is sourced from PubChem (CID 134788006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).