[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

C19H23FN2O2 — CID 177305225

IUPAC[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC(CO)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C19H23FN2O2/c1-13-11-18(19(24)21-9-7-15(12-23)8-10-21)14(2)22(13)17-5-3-16(20)4-6-17/h3-6,11,15,23H,7-10,12H2,1-2H3
InChIKeyVZRCPQRFCLXKHP-UHFFFAOYSA-N
MW330.40 g/mol
LogP3.08
Rot. Bonds3

About [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 177305225) has the molecular formula C19H23FN2O2 and a molecular weight of 330.40 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID177305225
Molecular FormulaC19H23FN2O2
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC Name[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC(CO)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C19H23FN2O2/c1-13-11-18(19(24)21-9-7-15(12-23)8-10-21)14(2)22(13)17-5-3-16(20)4-6-17/h3-6,11,15,23H,7-10,12H2,1-2H3
InChIKeyVZRCPQRFCLXKHP-UHFFFAOYSA-N
XLogP3.08
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.08
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-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (CID 177305225) is [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is Cc1cc(C(=O)N2CCC(CO)CC2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is VZRCPQRFCLXKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O2/c1-13-11-18(19(24)21-9-7-15(12-23)8-10-21)14(2)22(13)17-5-3-16(20)4-6-17/h3-6,11,15,23H,7-10,12H2,1-2H3.
What are the key properties of [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 330.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 177305225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).