2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H25ClFN3O5 — CID 46479088

IUPAC2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)c1C
InChIInChI=1S/C22H25ClFN3O5/c1-13-18(22(30)32-11-10-31-3)14(2)25-19(13)21(29)27-8-6-26(7-9-27)20(28)16-12-15(23)4-5-17(16)24/h4-5,12,25H,6-11H2,1-3H3
InChIKeyKCAAXCHRVZYKFR-UHFFFAOYSA-N
MW465.91 g/mol
LogP2.83
Rot. Bonds6

About 2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 46479088) has the molecular formula C22H25ClFN3O5 and a molecular weight of 465.91 g/mol. Its IUPAC name is 2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID46479088
Molecular FormulaC22H25ClFN3O5
Molecular Weight465.91 g/mol
Exact Mass465.15
IUPAC Name2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)c1C
InChIInChI=1S/C22H25ClFN3O5/c1-13-18(22(30)32-11-10-31-3)14(2)25-19(13)21(29)27-8-6-26(7-9-27)20(28)16-12-15(23)4-5-17(16)24/h4-5,12,25H,6-11H2,1-3H3
InChIKeyKCAAXCHRVZYKFR-UHFFFAOYSA-N
XLogP2.83
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3241957
ethyl 4-{[(4-chlorobenzyl)amino]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3245104
ethyl 5-[[(Z)-(2-chlorophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5426672
methyl 5-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5912510
US10202378, Example 59
CID 122452312
US10202378, Example 119
CID 122452333
Ethyl 4-{[(2-chlorophenyl)methyl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5155388
ethyl 5-[2-[2-[(4-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2109908
2-O-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2662552
ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3239680
ethyl 5-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4792163
ethyl 4-{3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16031016

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 46479088) is 2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)c1C.
What is the InChIKey of 2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KCAAXCHRVZYKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O5/c1-13-18(22(30)32-11-10-31-3)14(2)25-19(13)21(29)27-8-6-26(7-9-27)20(28)16-12-15(23)4-5-17(16)24/h4-5,12,25H,6-11H2,1-3H3.
What are the key properties of 2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 465.91 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46479088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).