CID 134795163

C18H17F3N4O3S — CID 134795163

IUPAC—
SMILESO=[S+]([O-])(NC1CCN(c2nc3ncccc3o2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O3S/c19-18(20,21)12-3-1-4-14(11-12)29(26,27)24-13-6-9-25(10-7-13)17-23-16-15(28-17)5-2-8-22-16/h1-5,8,11,13H,6-7,9-10H2,(H-,24,26,27)
InChIKeyCMUOUWIVUPVDPJ-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.40
Rot. Bonds4

About CID 134795163

CID 134795163 (PubChem CID 134795163) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol.

Molecular Properties

Compound NameCID 134795163
PubChem CID134795163
Molecular FormulaC18H17F3N4O3S
Molecular Weight426.42 g/mol
Exact Mass426.10
IUPAC Name—
SMILESO=[S+]([O-])(NC1CCN(c2nc3ncccc3o2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O3S/c19-18(20,21)12-3-1-4-14(11-12)29(26,27)24-13-6-9-25(10-7-13)17-23-16-15(28-17)5-2-8-22-16/h1-5,8,11,13H,6-7,9-10H2,(H-,24,26,27)
InChIKeyCMUOUWIVUPVDPJ-UHFFFAOYSA-N
XLogP3.40
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 134795163?
The IUPAC name of CID 134795163 (CID 134795163) is not available.
What is the SMILES notation for CID 134795163?
The canonical SMILES for CID 134795163 is O=[S+]([O-])(NC1CCN(c2nc3ncccc3o2)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of CID 134795163?
The InChIKey is CMUOUWIVUPVDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c19-18(20,21)12-3-1-4-14(11-12)29(26,27)24-13-6-9-25(10-7-13)17-23-16-15(28-17)5-2-8-22-16/h1-5,8,11,13H,6-7,9-10H2,(H-,24,26,27).
What are the key properties of CID 134795163?
CID 134795163 has a molecular weight of 426.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134795163 is sourced from PubChem (CID 134795163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).