1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

C20H24FN3O2 — CID 37405634

IUPAC1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1cc(C(=O)CN2CCN(C(=O)Cc3ccc(F)cc3)CC2)c(C)[nH]1
InChIInChI=1S/C20H24FN3O2/c1-14-11-18(15(2)22-14)19(25)13-23-7-9-24(10-8-23)20(26)12-16-3-5-17(21)6-4-16/h3-6,11,22H,7-10,12-13H2,1-2H3
InChIKeyPIDZANHRXOHFNI-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.34
Rot. Bonds5

About 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 37405634) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID37405634
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1cc(C(=O)CN2CCN(C(=O)Cc3ccc(F)cc3)CC2)c(C)[nH]1
InChIInChI=1S/C20H24FN3O2/c1-14-11-18(15(2)22-14)19(25)13-23-7-9-24(10-8-23)20(26)12-16-3-5-17(21)6-4-16/h3-6,11,22H,7-10,12-13H2,1-2H3
InChIKeyPIDZANHRXOHFNI-UHFFFAOYSA-N
XLogP2.34
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110659618
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110802701
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 110659673
2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110659639
N-carbamoyl-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 37404315
2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110659646
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide
CID 63336589
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 110809743
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
CID 63296935
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 60712935
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
2-(4-fluorophenyl)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
CID 63239769

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 37405634) is 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is Cc1cc(C(=O)CN2CCN(C(=O)Cc3ccc(F)cc3)CC2)c(C)[nH]1.
What is the InChIKey of 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is PIDZANHRXOHFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-14-11-18(15(2)22-14)19(25)13-23-7-9-24(10-8-23)20(26)12-16-3-5-17(21)6-4-16/h3-6,11,22H,7-10,12-13H2,1-2H3.
What are the key properties of 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 357.43 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 37405634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).