ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate

C27H30FN3O3 — CID 20878977

IUPACethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCN(c3ccccc3F)CC2)c1C
InChIInChI=1S/C27H30FN3O3/c1-4-34-27(33)25-19(2)26(21-10-6-5-7-11-21)31(20(25)3)18-24(32)30-16-14-29(15-17-30)23-13-9-8-12-22(23)28/h5-13H,4,14-18H2,1-3H3
InChIKeyFEJPBCSGWTWCSW-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.44
Rot. Bonds6

About ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate (PubChem CID 20878977) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
PubChem CID20878977
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Nameethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCN(c3ccccc3F)CC2)c1C
InChIInChI=1S/C27H30FN3O3/c1-4-34-27(33)25-19(2)26(21-10-6-5-7-11-21)31(20(25)3)18-24(32)30-16-14-29(15-17-30)23-13-9-8-12-22(23)28/h5-13H,4,14-18H2,1-3H3
InChIKeyFEJPBCSGWTWCSW-UHFFFAOYSA-N
XLogP4.44
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate
CID 20878983
ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 30773676
ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 102196273
ethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
CID 3597509
ethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 20878926
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397391
ethyl 2,4-dimethyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
CID 20878964
ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 20878930
ethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938386
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995427
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 1439137
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one
CID 5058983

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate (CID 20878977) is ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCN(c3ccccc3F)CC2)c1C.
What is the InChIKey of ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is FEJPBCSGWTWCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-4-34-27(33)25-19(2)26(21-10-6-5-7-11-21)31(20(25)3)18-24(32)30-16-14-29(15-17-30)23-13-9-8-12-22(23)28/h5-13H,4,14-18H2,1-3H3.
What are the key properties of ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 463.55 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 20878977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).