1,3-benzodioxol-5-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone

C26H22FN3O3 — CID 46090264

IUPAC1,3-benzodioxol-5-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC(n2c(-c3ccccc3)nc3ccc(F)cc32)CC1
InChIInChI=1S/C26H22FN3O3/c27-19-7-8-21-22(15-19)30(25(28-21)17-4-2-1-3-5-17)20-10-12-29(13-11-20)26(31)18-6-9-23-24(14-18)33-16-32-23/h1-9,14-15,20H,10-13,16H2
InChIKeyTXPMFDUEYYAXGY-UHFFFAOYSA-N
MW443.48 g/mol
LogP5.05
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone (PubChem CID 46090264) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone
PubChem CID46090264
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name1,3-benzodioxol-5-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC(n2c(-c3ccccc3)nc3ccc(F)cc32)CC1
InChIInChI=1S/C26H22FN3O3/c27-19-7-8-21-22(15-19)30(25(28-21)17-4-2-1-3-5-17)20-10-12-29(13-11-20)26(31)18-6-9-23-24(14-18)33-16-32-23/h1-9,14-15,20H,10-13,16H2
InChIKeyTXPMFDUEYYAXGY-UHFFFAOYSA-N
XLogP5.05
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone (CID 46090264) is 1,3-benzodioxol-5-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCC(n2c(-c3ccccc3)nc3ccc(F)cc32)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is TXPMFDUEYYAXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c27-19-7-8-21-22(15-19)30(25(28-21)17-4-2-1-3-5-17)20-10-12-29(13-11-20)26(31)18-6-9-23-24(14-18)33-16-32-23/h1-9,14-15,20H,10-13,16H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 443.48 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 46090264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).