1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluoropiperidin-1-yl)ethanol

C19H24F2N2O — CID 156523222

IUPAC1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluoropiperidin-1-yl)ethanol
SMILESCc1cc(C(O)CN2CCC(F)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C19H24F2N2O/c1-13-11-18(19(24)12-22-9-7-16(21)8-10-22)14(2)23(13)17-5-3-15(20)4-6-17/h3-6,11,16,19,24H,7-10,12H2,1-2H3
InChIKeyXGXLBJYXUCQEGC-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.70
Rot. Bonds4

About 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluoropiperidin-1-yl)ethanol

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluoropiperidin-1-yl)ethanol (PubChem CID 156523222) has the molecular formula C19H24F2N2O and a molecular weight of 334.41 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluoropiperidin-1-yl)ethanol.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluoropiperidin-1-yl)ethanol
PubChem CID156523222
Molecular FormulaC19H24F2N2O
Molecular Weight334.41 g/mol
Exact Mass334.19
IUPAC Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluoropiperidin-1-yl)ethanol
SMILESCc1cc(C(O)CN2CCC(F)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C19H24F2N2O/c1-13-11-18(19(24)12-22-9-7-16(21)8-10-22)14(2)23(13)17-5-3-15(20)4-6-17/h3-6,11,16,19,24H,7-10,12H2,1-2H3
InChIKeyXGXLBJYXUCQEGC-UHFFFAOYSA-N
XLogP3.70
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluoropiperidin-1-yl)ethanol?
The IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluoropiperidin-1-yl)ethanol (CID 156523222) is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluoropiperidin-1-yl)ethanol.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluoropiperidin-1-yl)ethanol?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluoropiperidin-1-yl)ethanol is Cc1cc(C(O)CN2CCC(F)CC2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluoropiperidin-1-yl)ethanol?
The InChIKey is XGXLBJYXUCQEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N2O/c1-13-11-18(19(24)12-22-9-7-16(21)8-10-22)14(2)23(13)17-5-3-15(20)4-6-17/h3-6,11,16,19,24H,7-10,12H2,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluoropiperidin-1-yl)ethanol?
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluoropiperidin-1-yl)ethanol has a molecular weight of 334.41 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluoropiperidin-1-yl)ethanol is sourced from PubChem (CID 156523222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).