CID 134788004

C18H18F3N3O3S — CID 134788004

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3ccc(C(F)(F)F)cc3)C2)Oc2ccncc21
InChIInChI=1S/C18H18F3N3O3S/c19-18(20,21)14-3-1-13(2-4-14)10-24-8-6-17(12-24)11-23-28(25,26)16-9-22-7-5-15(16)27-17/h1-5,7,9H,6,8,10-12H2,(H-,23,25,26)
InChIKeyMFUDGYVJDMEKPZ-UHFFFAOYSA-N
MW413.42 g/mol
LogP2.63
Rot. Bonds2

About CID 134788004

CID 134788004 (PubChem CID 134788004) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol.

Molecular Properties

Compound NameCID 134788004
PubChem CID134788004
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3ccc(C(F)(F)F)cc3)C2)Oc2ccncc21
InChIInChI=1S/C18H18F3N3O3S/c19-18(20,21)14-3-1-13(2-4-14)10-24-8-6-17(12-24)11-23-28(25,26)16-9-22-7-5-15(16)27-17/h1-5,7,9H,6,8,10-12H2,(H-,23,25,26)
InChIKeyMFUDGYVJDMEKPZ-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'}

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Frequently Asked Questions

What is the IUPAC name of CID 134788004?
The IUPAC name of CID 134788004 (CID 134788004) is not available.
What is the SMILES notation for CID 134788004?
The canonical SMILES for CID 134788004 is O=[S+]1([O-])NCC2(CCN(Cc3ccc(C(F)(F)F)cc3)C2)Oc2ccncc21.
What is the InChIKey of CID 134788004?
The InChIKey is MFUDGYVJDMEKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c19-18(20,21)14-3-1-13(2-4-14)10-24-8-6-17(12-24)11-23-28(25,26)16-9-22-7-5-15(16)27-17/h1-5,7,9H,6,8,10-12H2,(H-,23,25,26).
What are the key properties of CID 134788004?
CID 134788004 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 134788004 is sourced from PubChem (CID 134788004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).