ethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate

C22H25FN4O4 — CID 55600898

IUPACethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)nc1C
InChIInChI=1S/C22H25FN4O4/c1-3-31-22(30)18-8-9-19(24-15(18)2)21(29)27-12-10-26(11-13-27)14-20(28)25-17-6-4-16(23)5-7-17/h4-9H,3,10-14H2,1-2H3,(H,25,28)
InChIKeyKBVUBOYFFMELEW-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.10
Rot. Bonds6

About ethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate

ethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate (PubChem CID 55600898) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is ethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
PubChem CID55600898
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Nameethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)nc1C
InChIInChI=1S/C22H25FN4O4/c1-3-31-22(30)18-8-9-19(24-15(18)2)21(29)27-12-10-26(11-13-27)14-20(28)25-17-6-4-16(23)5-7-17/h4-9H,3,10-14H2,1-2H3,(H,25,28)
InChIKeyKBVUBOYFFMELEW-UHFFFAOYSA-N
XLogP2.10
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55600906
ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 22195938
2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 27849985
N-(4-fluorophenyl)-2-[4-(2-hydroxybenzoyl)piperazin-1-yl]acetamide
CID 27849870
N-(4-fluorophenyl)-2-[4-(2-hydroxy-4-methoxybenzoyl)piperazin-1-yl]acetamide
CID 27849701
ethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate
CID 55630575
N-(4-fluorophenyl)-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetamide
CID 17491366
N-(4-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetamide
CID 27849975
ethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride
CID 44828363
ethyl 6-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55633049
2-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021981
2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021871

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate (CID 55600898) is ethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1ccc(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)nc1C.
What is the InChIKey of ethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate?
The InChIKey is KBVUBOYFFMELEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-3-31-22(30)18-8-9-19(24-15(18)2)21(29)27-12-10-26(11-13-27)14-20(28)25-17-6-4-16(23)5-7-17/h4-9H,3,10-14H2,1-2H3,(H,25,28).
What are the key properties of ethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate?
ethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate has a molecular weight of 428.46 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 55600898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).