[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate

C24H26FN3O3S — CID 55403006

IUPAC[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)c(C)n1Cc1cccs1
InChIInChI=1S/C24H26FN3O3S/c1-17-14-20(18(2)28(17)15-19-6-5-13-32-19)24(30)31-16-23(29)27-11-9-26(10-12-27)22-8-4-3-7-21(22)25/h3-8,13-14H,9-12,15-16H2,1-2H3
InChIKeyYUHOIUXZORSVFK-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.86
Rot. Bonds6

About [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate (PubChem CID 55403006) has the molecular formula C24H26FN3O3S and a molecular weight of 455.56 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
PubChem CID55403006
Molecular FormulaC24H26FN3O3S
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)c(C)n1Cc1cccs1
InChIInChI=1S/C24H26FN3O3S/c1-17-14-20(18(2)28(17)15-19-6-5-13-32-19)24(30)31-16-23(29)27-11-9-26(10-12-27)22-8-4-3-7-21(22)25/h3-8,13-14H,9-12,15-16H2,1-2H3
InChIKeyYUHOIUXZORSVFK-UHFFFAOYSA-N
XLogP3.86
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 55378821
[2-(2-fluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508682
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 55400349
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
CID 46925039
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11924450
[2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508587
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490880
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 30292311
[2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508755
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397391
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2659559
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 9344744

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate (CID 55403006) is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate.
What is the SMILES notation for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The canonical SMILES for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)c(C)n1Cc1cccs1.
What is the InChIKey of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The InChIKey is YUHOIUXZORSVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3S/c1-17-14-20(18(2)28(17)15-19-6-5-13-32-19)24(30)31-16-23(29)27-11-9-26(10-12-27)22-8-4-3-7-21(22)25/h3-8,13-14H,9-12,15-16H2,1-2H3.
What are the key properties of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 55403006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).