N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C18H25ClFN5O3 — CID 119785346

IUPACN-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCOc1cc(F)c(C(C)NC(=O)c2cn(C3CCNCC3)nn2)cc1OC.Cl
InChIInChI=1S/C18H24FN5O3.ClH/c1-11(13-8-16(26-2)17(27-3)9-14(13)19)21-18(25)15-10-24(23-22-15)12-4-6-20-7-5-12;/h8-12,20H,4-7H2,1-3H3,(H,21,25);1H
InChIKeyPXBHRNOLYHCLFN-UHFFFAOYSA-N
MW413.88 g/mol
LogP2.27
Rot. Bonds6

About N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119785346) has the molecular formula C18H25ClFN5O3 and a molecular weight of 413.88 g/mol. Its IUPAC name is N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119785346
Molecular FormulaC18H25ClFN5O3
Molecular Weight413.88 g/mol
Exact Mass413.16
IUPAC NameN-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCOc1cc(F)c(C(C)NC(=O)c2cn(C3CCNCC3)nn2)cc1OC.Cl
InChIInChI=1S/C18H24FN5O3.ClH/c1-11(13-8-16(26-2)17(27-3)9-14(13)19)21-18(25)15-10-24(23-22-15)12-4-6-20-7-5-12;/h8-12,20H,4-7H2,1-3H3,(H,21,25);1H
InChIKeyPXBHRNOLYHCLFN-UHFFFAOYSA-N
XLogP2.27
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-hydroxypropan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63282853
N-[1-(3-ethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119745541
1-piperidin-4-yl-N-[(2,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119690612
N-[1-(3,4-dichlorophenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119685991
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide
CID 79250057
N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119785388
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119748169
methyl 4,5-dimethoxy-2-[(1-piperidin-4-yltriazole-4-carbonyl)amino]benzoate;hydrochloride
CID 119677753
N-[1-(4-phenoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119766161
N-[1-(3-ethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119745542
N-[1-[4-(2-methylpropoxy)phenyl]ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119815206
N-(4-ethoxy-3-methoxyphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119688375

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119785346) is N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is COc1cc(F)c(C(C)NC(=O)c2cn(C3CCNCC3)nn2)cc1OC.Cl.
What is the InChIKey of N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is PXBHRNOLYHCLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O3.ClH/c1-11(13-8-16(26-2)17(27-3)9-14(13)19)21-18(25)15-10-24(23-22-15)12-4-6-20-7-5-12;/h8-12,20H,4-7H2,1-3H3,(H,21,25);1H.
What are the key properties of N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 413.88 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119785346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).