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

C20H24FN3O2 — CID 110802701

IUPAC1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1cc(CC(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c(C)[nH]1
InChIInChI=1S/C20H24FN3O2/c1-14-11-17(15(2)22-14)13-20(26)24-9-7-23(8-10-24)19(25)12-16-3-5-18(21)6-4-16/h3-6,11,22H,7-10,12-13H2,1-2H3
InChIKeyWPUFWAHRQLNBEO-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.23
Rot. Bonds4

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

1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 110802701) 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)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID110802701
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1cc(CC(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c(C)[nH]1
InChIInChI=1S/C20H24FN3O2/c1-14-11-17(15(2)22-14)13-20(26)24-9-7-23(8-10-24)19(25)12-16-3-5-18(21)6-4-16/h3-6,11,22H,7-10,12-13H2,1-2H3
InChIKeyWPUFWAHRQLNBEO-UHFFFAOYSA-N
XLogP2.23
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 37405634
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
CID 110809731
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-morpholin-4-ylethanone
CID 110773449
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110815207
4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110813181
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110773513
1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110814890
methyl 4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 110365716
1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110365702
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 110809743
N-(2,2-dimethylpropyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazine-1-carboxamide
CID 110813184

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 110802701) is 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is Cc1cc(CC(=O)N2CCN(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)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is WPUFWAHRQLNBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-14-11-17(15(2)22-14)13-20(26)24-9-7-23(8-10-24)19(25)12-16-3-5-18(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)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 357.43 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 110802701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).