1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone

C28H29FN4O2 — CID 5012194

IUPAC1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H29FN4O2/c1-35-24-12-8-20(9-13-24)18-27(34)32-16-14-23(15-17-32)30-28-31-25-4-2-3-5-26(25)33(28)19-21-6-10-22(29)11-7-21/h2-13,23H,14-19H2,1H3,(H,30,31)
InChIKeyOYZIARHZUUOVRK-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.88
Rot. Bonds7

About 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 5012194) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID5012194
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Name1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H29FN4O2/c1-35-24-12-8-20(9-13-24)18-27(34)32-16-14-23(15-17-32)30-28-31-25-4-2-3-5-26(25)33(28)19-21-6-10-22(29)11-7-21/h2-13,23H,14-19H2,1H3,(H,30,31)
InChIKeyOYZIARHZUUOVRK-UHFFFAOYSA-N
XLogP4.88
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 5012194) is 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is OYZIARHZUUOVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2/c1-35-24-12-8-20(9-13-24)18-27(34)32-16-14-23(15-17-32)30-28-31-25-4-2-3-5-26(25)33(28)19-21-6-10-22(29)11-7-21/h2-13,23H,14-19H2,1H3,(H,30,31).
What are the key properties of 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 472.56 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 5012194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).