ethyl 3-(4-fluorophenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanoate

C22H28FN3O4 — CID 42951684

IUPACethyl 3-(4-fluorophenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(F)cc1)C1CCN(C(=O)C2=NN(C)C(=O)CC2)CC1
InChIInChI=1S/C22H28FN3O4/c1-3-30-21(28)14-18(15-4-6-17(23)7-5-15)16-10-12-26(13-11-16)22(29)19-8-9-20(27)25(2)24-19/h4-7,16,18H,3,8-14H2,1-2H3
InChIKeyWYMFZZRSNMIYKC-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.71
Rot. Bonds6

About ethyl 3-(4-fluorophenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanoate

ethyl 3-(4-fluorophenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanoate (PubChem CID 42951684) has the molecular formula C22H28FN3O4 and a molecular weight of 417.48 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanoate
PubChem CID42951684
Molecular FormulaC22H28FN3O4
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC Nameethyl 3-(4-fluorophenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(F)cc1)C1CCN(C(=O)C2=NN(C)C(=O)CC2)CC1
InChIInChI=1S/C22H28FN3O4/c1-3-30-21(28)14-18(15-4-6-17(23)7-5-15)16-10-12-26(13-11-16)22(29)19-8-9-20(27)25(2)24-19/h4-7,16,18H,3,8-14H2,1-2H3
InChIKeyWYMFZZRSNMIYKC-UHFFFAOYSA-N
XLogP2.71
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(4-fluorophenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanoate with MolForge

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Related Compounds

ethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate
CID 51936842
ethyl 3-(4-fluorophenyl)-3-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-4-yl]propanoate
CID 42943474
ethyl 3-(4-fluorophenyl)-3-piperidin-4-ylpropanoate
CID 18071355
ethyl (3R)-3-(4-fluorophenyl)-3-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]propanoate
CID 37039387
ethyl (3S)-3-(4-fluorophenyl)-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]propanoate
CID 37039719
N-[(4-fluorophenyl)methyl]-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-4-carboxamide
CID 87020602
ethyl (3S)-3-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate
CID 37039173
2-methyl-6-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 90495112
ethyl (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate
CID 81338252
6-[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 94635684
ethyl (3R)-3-[1-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate
CID 51939416
6-(4-acetylpiperazine-1-carbonyl)-2-methyl-4,5-dihydropyridazin-3-one
CID 47016916

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanoate (CID 42951684) is ethyl 3-(4-fluorophenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanoate is CCOC(=O)CC(c1ccc(F)cc1)C1CCN(C(=O)C2=NN(C)C(=O)CC2)CC1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanoate?
The InChIKey is WYMFZZRSNMIYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4/c1-3-30-21(28)14-18(15-4-6-17(23)7-5-15)16-10-12-26(13-11-16)22(29)19-8-9-20(27)25(2)24-19/h4-7,16,18H,3,8-14H2,1-2H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanoate?
ethyl 3-(4-fluorophenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanoate has a molecular weight of 417.48 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanoate is sourced from PubChem (CID 42951684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).