CID 162614110

C18H18F3N4OS+ — CID 162614110

IUPAC—
SMILES[H]N=[S+](O)(CC)c1cc(C2CC2)cnc1-c1cn2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C18H18F3N4OS/c1-2-27(22,26)15-7-12(11-3-4-11)9-23-17(15)14-10-25-6-5-13(18(19,20)21)8-16(25)24-14/h5-11H,2-4H2,1H3,(H2,22,26)/q+1
InChIKeyKCXLWFDNDPSQTO-UHFFFAOYSA-N
MW395.43 g/mol
LogP5.06
Rot. Bonds4

About CID 162614110

CID 162614110 (PubChem CID 162614110) has the molecular formula C18H18F3N4OS+ and a molecular weight of 395.43 g/mol.

Molecular Properties

Compound NameCID 162614110
PubChem CID162614110
Molecular FormulaC18H18F3N4OS+
Molecular Weight395.43 g/mol
Exact Mass395.11
IUPAC Name—
SMILES[H]N=[S+](O)(CC)c1cc(C2CC2)cnc1-c1cn2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C18H18F3N4OS/c1-2-27(22,26)15-7-12(11-3-4-11)9-23-17(15)14-10-25-6-5-13(18(19,20)21)8-16(25)24-14/h5-11H,2-4H2,1H3,(H2,22,26)/q+1
InChIKeyKCXLWFDNDPSQTO-UHFFFAOYSA-N
XLogP5.06
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.43
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 162614110?
The IUPAC name of CID 162614110 (CID 162614110) is not available.
What is the SMILES notation for CID 162614110?
The canonical SMILES for CID 162614110 is [H]N=[S+](O)(CC)c1cc(C2CC2)cnc1-c1cn2ccc(C(F)(F)F)cc2n1.
What is the InChIKey of CID 162614110?
The InChIKey is KCXLWFDNDPSQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N4OS/c1-2-27(22,26)15-7-12(11-3-4-11)9-23-17(15)14-10-25-6-5-13(18(19,20)21)8-16(25)24-14/h5-11H,2-4H2,1H3,(H2,22,26)/q+1.
What are the key properties of CID 162614110?
CID 162614110 has a molecular weight of 395.43 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162614110 is sourced from PubChem (CID 162614110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).