4-[[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine

C22H22F2N2S — CID 11668128

IUPAC4-[[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine
SMILESCc1c(CN2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccccc1F
InChIInChI=1S/C22H22F2N2S/c1-16-18(15-25-10-12-27-13-11-25)14-22(17-6-8-19(23)9-7-17)26(16)21-5-3-2-4-20(21)24/h2-9,14H,10-13,15H2,1H3
InChIKeyZQTVWJLXGJLYFQ-UHFFFAOYSA-N
MW384.50 g/mol
LogP5.28
Rot. Bonds4

About 4-[[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine

4-[[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine (PubChem CID 11668128) has the molecular formula C22H22F2N2S and a molecular weight of 384.50 g/mol. Its IUPAC name is 4-[[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine
PubChem CID11668128
Molecular FormulaC22H22F2N2S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name4-[[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine
SMILESCc1c(CN2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccccc1F
InChIInChI=1S/C22H22F2N2S/c1-16-18(15-25-10-12-27-13-11-25)14-22(17-6-8-19(23)9-7-17)26(16)21-5-3-2-4-20(21)24/h2-9,14H,10-13,15H2,1H3
InChIKeyZQTVWJLXGJLYFQ-UHFFFAOYSA-N
XLogP5.28
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine (CID 11668128) is 4-[[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine is Cc1c(CN2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccccc1F.
What is the InChIKey of 4-[[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine?
The InChIKey is ZQTVWJLXGJLYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2S/c1-16-18(15-25-10-12-27-13-11-25)14-22(17-6-8-19(23)9-7-17)26(16)21-5-3-2-4-20(21)24/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 4-[[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine?
4-[[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine has a molecular weight of 384.50 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine is sourced from PubChem (CID 11668128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).