ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride

C19H25ClFN5O3 — CID 119755341

IUPACethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride
SMILESCCOC(=O)CC(NC(=O)c1cn(C2CCNCC2)nn1)c1ccc(F)cc1.Cl
InChIInChI=1S/C19H24FN5O3.ClH/c1-2-28-18(26)11-16(13-3-5-14(20)6-4-13)22-19(27)17-12-25(24-23-17)15-7-9-21-10-8-15;/h3-6,12,15-16,21H,2,7-11H2,1H3,(H,22,27);1H
InChIKeyZMPGGFPKMKUCMP-UHFFFAOYSA-N
MW425.89 g/mol
LogP2.19
Rot. Bonds7

About ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride

ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride (PubChem CID 119755341) has the molecular formula C19H25ClFN5O3 and a molecular weight of 425.89 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride
PubChem CID119755341
Molecular FormulaC19H25ClFN5O3
Molecular Weight425.89 g/mol
Exact Mass425.16
IUPAC Nameethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride
SMILESCCOC(=O)CC(NC(=O)c1cn(C2CCNCC2)nn1)c1ccc(F)cc1.Cl
InChIInChI=1S/C19H24FN5O3.ClH/c1-2-28-18(26)11-16(13-3-5-14(20)6-4-13)22-19(27)17-12-25(24-23-17)15-7-9-21-10-8-15;/h3-6,12,15-16,21H,2,7-11H2,1H3,(H,22,27);1H
InChIKeyZMPGGFPKMKUCMP-UHFFFAOYSA-N
XLogP2.19
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(4-chlorophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119699892
ethyl 2-[(1-piperidin-4-yltriazole-4-carbonyl)amino]acetate
CID 63283121
ethyl 2-phenyl-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride
CID 119805449
ethyl 4-[(1-piperidin-4-yltriazole-4-carbonyl)amino]butanoate
CID 119726260
N-[2-(4-fluorophenoxy)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119804464
N-[(4-fluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119675797
ethyl 4-[(1-piperidin-4-yltriazole-4-carbonyl)amino]benzoate;hydrochloride
CID 119672434
ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride
CID 119755361
N-[1-[4-(2-methylpropoxy)phenyl]ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119815206
N-(2-amino-1-naphthalen-2-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 122081229
N-[1-(3-ethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119745541
ethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride
CID 119746496

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride?
The IUPAC name of ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride (CID 119755341) is ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride is CCOC(=O)CC(NC(=O)c1cn(C2CCNCC2)nn1)c1ccc(F)cc1.Cl.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride?
The InChIKey is ZMPGGFPKMKUCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O3.ClH/c1-2-28-18(26)11-16(13-3-5-14(20)6-4-13)22-19(27)17-12-25(24-23-17)15-7-9-21-10-8-15;/h3-6,12,15-16,21H,2,7-11H2,1H3,(H,22,27);1H.
What are the key properties of ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride?
ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride has a molecular weight of 425.89 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride is sourced from PubChem (CID 119755341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).