ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate

C19H19F2N3O3 — CID 133469859

IUPACethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H19F2N3O3/c1-2-27-19(26)15-4-3-7-22-17(15)23-8-10-24(11-9-23)18(25)14-6-5-13(20)12-16(14)21/h3-7,12H,2,8-11H2,1H3
InChIKeyNELGGWQGKLXVLR-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.50
Rot. Bonds4

About ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate

ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 133469859) has the molecular formula C19H19F2N3O3 and a molecular weight of 375.38 g/mol. Its IUPAC name is ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID133469859
Molecular FormulaC19H19F2N3O3
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Nameethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H19F2N3O3/c1-2-27-19(26)15-4-3-7-22-17(15)23-8-10-24(11-9-23)18(25)14-6-5-13(20)12-16(14)21/h3-7,12H,2,8-11H2,1H3
InChIKeyNELGGWQGKLXVLR-UHFFFAOYSA-N
XLogP2.50
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133470034
ethyl 2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]pyridine-3-carboxylate
CID 47082849
ethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469644
ethyl 2-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]pyridine-3-carboxylate
CID 133471190
propan-2-yl 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469899
ethyl 4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 84574983
ethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133471014
ethyl 2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 123674774
2-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397164
ethyl 2-(3-fluoropyrrolidin-1-yl)pyridine-3-carboxylate
CID 123284983
ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate
CID 21062877
ethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate
CID 66968382

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate (CID 133469859) is ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1N1CCN(C(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is NELGGWQGKLXVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3/c1-2-27-19(26)15-4-3-7-22-17(15)23-8-10-24(11-9-23)18(25)14-6-5-13(20)12-16(14)21/h3-7,12H,2,8-11H2,1H3.
What are the key properties of ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 133469859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).