1-[(4-fluorophenyl)methyl]-N-[1-[2-[4-(tritritiomethoxy)phenyl]ethyl]piperidin-4-yl]benzimidazol-2-amine

C28H31FN4O — CID 54582514

IUPAC1-[(4-fluorophenyl)methyl]-N-[1-[2-[4-(tritritiomethoxy)phenyl]ethyl]piperidin-4-yl]benzimidazol-2-amine
SMILES[3H]C([3H])([3H])Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)/i1T3
InChIKeyGXDALQBWZGODGZ-RLXJOQACSA-N
MW464.61 g/mol
LogP5.35
Rot. Bonds9

About 1-[(4-fluorophenyl)methyl]-N-[1-[2-[4-(tritritiomethoxy)phenyl]ethyl]piperidin-4-yl]benzimidazol-2-amine

1-[(4-fluorophenyl)methyl]-N-[1-[2-[4-(tritritiomethoxy)phenyl]ethyl]piperidin-4-yl]benzimidazol-2-amine (PubChem CID 54582514) has the molecular formula C28H31FN4O and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[1-[2-[4-(tritritiomethoxy)phenyl]ethyl]piperidin-4-yl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-[1-[2-[4-(tritritiomethoxy)phenyl]ethyl]piperidin-4-yl]benzimidazol-2-amine
PubChem CID54582514
Molecular FormulaC28H31FN4O
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name1-[(4-fluorophenyl)methyl]-N-[1-[2-[4-(tritritiomethoxy)phenyl]ethyl]piperidin-4-yl]benzimidazol-2-amine
SMILES[3H]C([3H])([3H])Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)/i1T3
InChIKeyGXDALQBWZGODGZ-RLXJOQACSA-N
XLogP5.35
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[1-[2-[4-(tritritiomethoxy)phenyl]ethyl]piperidin-4-yl]benzimidazol-2-amine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[1-[2-[4-(tritritiomethoxy)phenyl]ethyl]piperidin-4-yl]benzimidazol-2-amine (CID 54582514) is 1-[(4-fluorophenyl)methyl]-N-[1-[2-[4-(tritritiomethoxy)phenyl]ethyl]piperidin-4-yl]benzimidazol-2-amine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-[1-[2-[4-(tritritiomethoxy)phenyl]ethyl]piperidin-4-yl]benzimidazol-2-amine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-[1-[2-[4-(tritritiomethoxy)phenyl]ethyl]piperidin-4-yl]benzimidazol-2-amine is [3H]C([3H])([3H])Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-[1-[2-[4-(tritritiomethoxy)phenyl]ethyl]piperidin-4-yl]benzimidazol-2-amine?
The InChIKey is GXDALQBWZGODGZ-RLXJOQACSA-N. The full InChI is InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)/i1T3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-[1-[2-[4-(tritritiomethoxy)phenyl]ethyl]piperidin-4-yl]benzimidazol-2-amine?
1-[(4-fluorophenyl)methyl]-N-[1-[2-[4-(tritritiomethoxy)phenyl]ethyl]piperidin-4-yl]benzimidazol-2-amine has a molecular weight of 464.61 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-[1-[2-[4-(tritritiomethoxy)phenyl]ethyl]piperidin-4-yl]benzimidazol-2-amine is sourced from PubChem (CID 54582514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).