N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

C17H22Cl2FN7O — CID 119898336

IUPACN-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCc1nc2ccc(F)cc2[nH]1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C17H20FN7O.2ClH/c18-11-1-2-13-14(9-11)22-16(21-13)5-8-20-17(26)15-10-25(24-23-15)12-3-6-19-7-4-12;;/h1-2,9-10,12,19H,3-8H2,(H,20,26)(H,21,22);2*1H
InChIKeyQVQJURKIMDJXSZ-UHFFFAOYSA-N
MW430.32 g/mol
LogP2.03
Rot. Bonds5

About N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (PubChem CID 119898336) has the molecular formula C17H22Cl2FN7O and a molecular weight of 430.32 g/mol. Its IUPAC name is N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
PubChem CID119898336
Molecular FormulaC17H22Cl2FN7O
Molecular Weight430.32 g/mol
Exact Mass429.12
IUPAC NameN-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCc1nc2ccc(F)cc2[nH]1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C17H20FN7O.2ClH/c18-11-1-2-13-14(9-11)22-16(21-13)5-8-20-17(26)15-10-25(24-23-15)12-3-6-19-7-4-12;;/h1-2,9-10,12,19H,3-8H2,(H,20,26)(H,21,22);2*1H
InChIKeyQVQJURKIMDJXSZ-UHFFFAOYSA-N
XLogP2.03
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (CID 119898336) is N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCc1nc2ccc(F)cc2[nH]1)c1cn(C2CCNCC2)nn1.
What is the InChIKey of N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The InChIKey is QVQJURKIMDJXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN7O.2ClH/c18-11-1-2-13-14(9-11)22-16(21-13)5-8-20-17(26)15-10-25(24-23-15)12-3-6-19-7-4-12;;/h1-2,9-10,12,19H,3-8H2,(H,20,26)(H,21,22);2*1H.
What are the key properties of N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride has a molecular weight of 430.32 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119898336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).