1-(4-fluorophenyl)-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methylmethanamine

C20H19F2N3O3S — CID 162647430

IUPAC1-(4-fluorophenyl)-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methylmethanamine
SMILESCN(Cc1ccc(F)cc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2
InChIInChI=1S/C20H19F2N3O3S/c1-24(12-14-6-8-15(21)9-7-14)13-18-16-10-11-29(26,27)28-20(16)25(23-18)19-5-3-2-4-17(19)22/h2-9H,10-13H2,1H3
InChIKeyPIHVTRWHCPBZTE-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.05
Rot. Bonds5

About 1-(4-fluorophenyl)-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methylmethanamine

1-(4-fluorophenyl)-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methylmethanamine (PubChem CID 162647430) has the molecular formula C20H19F2N3O3S and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methylmethanamine
PubChem CID162647430
Molecular FormulaC20H19F2N3O3S
Molecular Weight419.45 g/mol
Exact Mass419.11
IUPAC Name1-(4-fluorophenyl)-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methylmethanamine
SMILESCN(Cc1ccc(F)cc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2
InChIInChI=1S/C20H19F2N3O3S/c1-24(12-14-6-8-15(21)9-7-14)13-18-16-10-11-29(26,27)28-20(16)25(23-18)19-5-3-2-4-17(19)22/h2-9H,10-13H2,1H3
InChIKeyPIHVTRWHCPBZTE-UHFFFAOYSA-N
XLogP3.05
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methylmethanamine?
The IUPAC name of 1-(4-fluorophenyl)-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methylmethanamine (CID 162647430) is 1-(4-fluorophenyl)-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-(4-fluorophenyl)-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methylmethanamine is CN(Cc1ccc(F)cc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2.
What is the InChIKey of 1-(4-fluorophenyl)-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methylmethanamine?
The InChIKey is PIHVTRWHCPBZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3S/c1-24(12-14-6-8-15(21)9-7-14)13-18-16-10-11-29(26,27)28-20(16)25(23-18)19-5-3-2-4-17(19)22/h2-9H,10-13H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methylmethanamine?
1-(4-fluorophenyl)-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methylmethanamine has a molecular weight of 419.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methylmethanamine is sourced from PubChem (CID 162647430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).