2-(3,5-dimethylpiperidin-1-yl)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone

C22H29FN2O — CID 18268413

IUPAC2-(3,5-dimethylpiperidin-1-yl)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CN2CC(C)CC(C)C2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H29FN2O/c1-15-9-16(2)12-24(11-15)14-22(26)21-10-17(3)25(18(21)4)13-19-5-7-20(23)8-6-19/h5-8,10,15-16H,9,11-14H2,1-4H3
InChIKeyXAGWANGHNVZGOX-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.45
Rot. Bonds5

About 2-(3,5-dimethylpiperidin-1-yl)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-(3,5-dimethylpiperidin-1-yl)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 18268413) has the molecular formula C22H29FN2O and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-(3,5-dimethylpiperidin-1-yl)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpiperidin-1-yl)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID18268413
Molecular FormulaC22H29FN2O
Molecular Weight356.49 g/mol
Exact Mass356.23
IUPAC Name2-(3,5-dimethylpiperidin-1-yl)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CN2CC(C)CC(C)C2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H29FN2O/c1-15-9-16(2)12-24(11-15)14-22(26)21-10-17(3)25(18(21)4)13-19-5-7-20(23)8-6-19/h5-8,10,15-16H,9,11-14H2,1-4H3
InChIKeyXAGWANGHNVZGOX-UHFFFAOYSA-N
XLogP4.45
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpiperidin-1-yl)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylpiperidin-1-yl)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 18268413) is 2-(3,5-dimethylpiperidin-1-yl)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylpiperidin-1-yl)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylpiperidin-1-yl)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CN2CC(C)CC(C)C2)c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-(3,5-dimethylpiperidin-1-yl)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is XAGWANGHNVZGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O/c1-15-9-16(2)12-24(11-15)14-22(26)21-10-17(3)25(18(21)4)13-19-5-7-20(23)8-6-19/h5-8,10,15-16H,9,11-14H2,1-4H3.
What are the key properties of 2-(3,5-dimethylpiperidin-1-yl)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-(3,5-dimethylpiperidin-1-yl)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 356.49 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpiperidin-1-yl)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 18268413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).