1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one

C28H32FN3O3 — CID 110659542

IUPAC1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCN(CC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)CC2)c1
InChIInChI=1S/C28H32FN3O3/c1-20-17-26(21(2)32(20)24-10-8-23(29)9-11-24)27(33)19-30-13-15-31(16-14-30)28(34)12-7-22-5-4-6-25(18-22)35-3/h4-6,8-11,17-18H,7,12-16,19H2,1-3H3
InChIKeyLGYNCHRVSJTPLP-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.20
Rot. Bonds8

About 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one

1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one (PubChem CID 110659542) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
PubChem CID110659542
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCN(CC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)CC2)c1
InChIInChI=1S/C28H32FN3O3/c1-20-17-26(21(2)32(20)24-10-8-23(29)9-11-24)27(33)19-30-13-15-31(16-14-30)28(34)12-7-22-5-4-6-25(18-22)35-3/h4-6,8-11,17-18H,7,12-16,19H2,1-3H3
InChIKeyLGYNCHRVSJTPLP-UHFFFAOYSA-N
XLogP4.20
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 110659512
1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110366695
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110659521
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659500
2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110659368
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 31994099
2-[4-(4-bromobenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659493
3-(3-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398756
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one
CID 110611236
1-[4-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110366922
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 45017241
1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110412088

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one (CID 110659542) is 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one is COc1cccc(CCC(=O)N2CCN(CC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)CC2)c1.
What is the InChIKey of 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
The InChIKey is LGYNCHRVSJTPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-20-17-26(21(2)32(20)24-10-8-23(29)9-11-24)27(33)19-30-13-15-31(16-14-30)28(34)12-7-22-5-4-6-25(18-22)35-3/h4-6,8-11,17-18H,7,12-16,19H2,1-3H3.
What are the key properties of 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one has a molecular weight of 477.58 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 110659542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).