ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride

C20H30ClFN2O3 — CID 119755361

IUPACethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride
SMILESCCOC(=O)CC(NC(=O)CC(C)C1CCNCC1)c1ccc(F)cc1.Cl
InChIInChI=1S/C20H29FN2O3.ClH/c1-3-26-20(25)13-18(16-4-6-17(21)7-5-16)23-19(24)12-14(2)15-8-10-22-11-9-15;/h4-7,14-15,18,22H,3,8-13H2,1-2H3,(H,23,24);1H
InChIKeyCAFACFBMODOYJV-UHFFFAOYSA-N
MW400.92 g/mol
LogP3.38
Rot. Bonds8

About ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride

ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride (PubChem CID 119755361) has the molecular formula C20H30ClFN2O3 and a molecular weight of 400.92 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride
PubChem CID119755361
Molecular FormulaC20H30ClFN2O3
Molecular Weight400.92 g/mol
Exact Mass400.19
IUPAC Nameethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride
SMILESCCOC(=O)CC(NC(=O)CC(C)C1CCNCC1)c1ccc(F)cc1.Cl
InChIInChI=1S/C20H29FN2O3.ClH/c1-3-26-20(25)13-18(16-4-6-17(21)7-5-16)23-19(24)12-14(2)15-8-10-22-11-9-15;/h4-7,14-15,18,22H,3,8-13H2,1-2H3,(H,23,24);1H
InChIKeyCAFACFBMODOYJV-UHFFFAOYSA-N
XLogP3.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.92
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate
CID 119755362
ethyl 3-(4-fluorophenyl)-3-piperidin-4-ylpropanoate
CID 18071355
ethyl 3-(4-bromophenyl)-3-(piperidine-4-carbonylamino)propanoate;hydrochloride
CID 119316763
N-(2-phenoxy-1-phenylethyl)-3-piperidin-4-ylbutanamide;hydrochloride
CID 119779875
ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride
CID 119755341
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119850674
3-piperidin-4-yl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 119686110
ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride
CID 119755345
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
N-[2-(4-fluoroanilino)-2-oxoethyl]-3-piperidin-4-ylbutanamide
CID 119758040
N-[1-(4-chlorophenyl)ethyl]-3-piperidin-4-ylbutanamide
CID 119685524

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride?
The IUPAC name of ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride (CID 119755361) is ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride is CCOC(=O)CC(NC(=O)CC(C)C1CCNCC1)c1ccc(F)cc1.Cl.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride?
The InChIKey is CAFACFBMODOYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O3.ClH/c1-3-26-20(25)13-18(16-4-6-17(21)7-5-16)23-19(24)12-14(2)15-8-10-22-11-9-15;/h4-7,14-15,18,22H,3,8-13H2,1-2H3,(H,23,24);1H.
What are the key properties of ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride?
ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride has a molecular weight of 400.92 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride is sourced from PubChem (CID 119755361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).