6-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1H-benzimidazole

C28H29F2N3 — CID 91544127

IUPAC6-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1H-benzimidazole
SMILESFc1ccc(C(c2ccc(F)cc2)C2CCN(CCCc3ccc4nc[nH]c4c3)CC2)cc1
InChIInChI=1S/C28H29F2N3/c29-24-8-4-21(5-9-24)28(22-6-10-25(30)11-7-22)23-13-16-33(17-14-23)15-1-2-20-3-12-26-27(18-20)32-19-31-26/h3-12,18-19,23,28H,1-2,13-17H2,(H,31,32)
InChIKeyFNCHPKSTDNVKGY-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.32
Rot. Bonds7

About 6-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1H-benzimidazole

6-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1H-benzimidazole (PubChem CID 91544127) has the molecular formula C28H29F2N3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 6-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1H-benzimidazole
PubChem CID91544127
Molecular FormulaC28H29F2N3
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name6-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1H-benzimidazole
SMILESFc1ccc(C(c2ccc(F)cc2)C2CCN(CCCc3ccc4nc[nH]c4c3)CC2)cc1
InChIInChI=1S/C28H29F2N3/c29-24-8-4-21(5-9-24)28(22-6-10-25(30)11-7-22)23-13-16-33(17-14-23)15-1-2-20-3-12-26-27(18-20)32-19-31-26/h3-12,18-19,23,28H,1-2,13-17H2,(H,31,32)
InChIKeyFNCHPKSTDNVKGY-UHFFFAOYSA-N
XLogP6.32
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1H-benzimidazole?
The IUPAC name of 6-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1H-benzimidazole (CID 91544127) is 6-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1H-benzimidazole.
What is the SMILES notation for 6-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1H-benzimidazole?
The canonical SMILES for 6-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1H-benzimidazole is Fc1ccc(C(c2ccc(F)cc2)C2CCN(CCCc3ccc4nc[nH]c4c3)CC2)cc1.
What is the InChIKey of 6-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1H-benzimidazole?
The InChIKey is FNCHPKSTDNVKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3/c29-24-8-4-21(5-9-24)28(22-6-10-25(30)11-7-22)23-13-16-33(17-14-23)15-1-2-20-3-12-26-27(18-20)32-19-31-26/h3-12,18-19,23,28H,1-2,13-17H2,(H,31,32).
What are the key properties of 6-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1H-benzimidazole?
6-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1H-benzimidazole has a molecular weight of 445.56 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1H-benzimidazole is sourced from PubChem (CID 91544127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).