ethyl 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H24FN3O3 — CID 3241957

IUPACethyl 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C20H24FN3O3/c1-4-27-20(26)18-13(2)17(14(3)22-18)19(25)24-11-9-23(10-12-24)16-7-5-15(21)6-8-16/h5-8,22H,4,9-12H2,1-3H3
InChIKeyLQHLCEOEVYNJFK-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.91
Rot. Bonds4

About ethyl 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 3241957) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID3241957
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Nameethyl 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C20H24FN3O3/c1-4-27-20(26)18-13(2)17(14(3)22-18)19(25)24-11-9-23(10-12-24)16-7-5-15(21)6-8-16/h5-8,22H,4,9-12H2,1-3H3
InChIKeyLQHLCEOEVYNJFK-UHFFFAOYSA-N
XLogP2.91
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 3241957) is ethyl 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1C.
What is the InChIKey of ethyl 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is LQHLCEOEVYNJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-4-27-20(26)18-13(2)17(14(3)22-18)19(25)24-11-9-23(10-12-24)16-7-5-15(21)6-8-16/h5-8,22H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3241957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).