N-(3-fluoro-4-imidazol-1-ylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

C18H22Cl2FN7O — CID 119860237

IUPACN-(3-fluoro-4-imidazol-1-ylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCc1c(C(=O)Nc2ccc(-n3ccnc3)c(F)c2)nnn1C1CCNCC1.Cl.Cl
InChIInChI=1S/C18H20FN7O.2ClH/c1-12-17(23-24-26(12)14-4-6-20-7-5-14)18(27)22-13-2-3-16(15(19)10-13)25-9-8-21-11-25;;/h2-3,8-11,14,20H,4-7H2,1H3,(H,22,27);2*1H
InChIKeyWSTHPWIFPZEWHQ-UHFFFAOYSA-N
MW442.33 g/mol
LogP2.93
Rot. Bonds4

About N-(3-fluoro-4-imidazol-1-ylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

N-(3-fluoro-4-imidazol-1-ylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (PubChem CID 119860237) has the molecular formula C18H22Cl2FN7O and a molecular weight of 442.33 g/mol. Its IUPAC name is N-(3-fluoro-4-imidazol-1-ylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(3-fluoro-4-imidazol-1-ylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
PubChem CID119860237
Molecular FormulaC18H22Cl2FN7O
Molecular Weight442.33 g/mol
Exact Mass441.12
IUPAC NameN-(3-fluoro-4-imidazol-1-ylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCc1c(C(=O)Nc2ccc(-n3ccnc3)c(F)c2)nnn1C1CCNCC1.Cl.Cl
InChIInChI=1S/C18H20FN7O.2ClH/c1-12-17(23-24-26(12)14-4-6-20-7-5-14)18(27)22-13-2-3-16(15(19)10-13)25-9-8-21-11-25;;/h2-3,8-11,14,20H,4-7H2,1H3,(H,22,27);2*1H
InChIKeyWSTHPWIFPZEWHQ-UHFFFAOYSA-N
XLogP2.93
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-fluoro-4-methylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119674362
N-(4-fluorophenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670658
N-(3-fluoro-4-methoxyphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119705669
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119709833
N-(3,5-difluorophenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119696872
5-methyl-N-(2-methyl-4-pyridinyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119832832
5-methyl-N-(3-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670413
5-methyl-1-piperidin-4-yl-N-(2,4,5-trifluorophenyl)triazole-4-carboxamide
CID 119708593
5-methyl-N-(4-methylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119694248
N-[4-(difluoromethylsulfanyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119668978
5-methyl-N-(4-methyl-3-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670814
N-[3-(difluoromethyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119767728

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-imidazol-1-ylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-(3-fluoro-4-imidazol-1-ylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (CID 119860237) is N-(3-fluoro-4-imidazol-1-ylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-(3-fluoro-4-imidazol-1-ylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-(3-fluoro-4-imidazol-1-ylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is Cc1c(C(=O)Nc2ccc(-n3ccnc3)c(F)c2)nnn1C1CCNCC1.Cl.Cl.
What is the InChIKey of N-(3-fluoro-4-imidazol-1-ylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The InChIKey is WSTHPWIFPZEWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7O.2ClH/c1-12-17(23-24-26(12)14-4-6-20-7-5-14)18(27)22-13-2-3-16(15(19)10-13)25-9-8-21-11-25;;/h2-3,8-11,14,20H,4-7H2,1H3,(H,22,27);2*1H.
What are the key properties of N-(3-fluoro-4-imidazol-1-ylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
N-(3-fluoro-4-imidazol-1-ylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride has a molecular weight of 442.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-imidazol-1-ylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119860237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).