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

C28H29FN4O2 — CID 164613271

IUPAC2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H29FN4O2/c1-35-24-12-8-21(9-13-24)27(34)19-32-16-14-23(15-17-32)30-28-31-25-4-2-3-5-26(25)33(28)18-20-6-10-22(29)11-7-20/h2-13,23H,14-19H2,1H3,(H,30,31)
InChIKeyXROROSCSQXRCAZ-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.99
Rot. Bonds8

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

2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-1-(4-methoxyphenyl)ethanone (PubChem CID 164613271) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-1-(4-methoxyphenyl)ethanone
PubChem CID164613271
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Name2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H29FN4O2/c1-35-24-12-8-21(9-13-24)27(34)19-32-16-14-23(15-17-32)30-28-31-25-4-2-3-5-26(25)33(28)18-20-6-10-22(29)11-7-20/h2-13,23H,14-19H2,1H3,(H,30,31)
InChIKeyXROROSCSQXRCAZ-UHFFFAOYSA-N
XLogP4.99
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-1-(4-methoxyphenyl)ethanone (CID 164613271) is 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is XROROSCSQXRCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2/c1-35-24-12-8-21(9-13-24)27(34)19-32-16-14-23(15-17-32)30-28-31-25-4-2-3-5-26(25)33(28)18-20-6-10-22(29)11-7-20/h2-13,23H,14-19H2,1H3,(H,30,31).
What are the key properties of 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-1-(4-methoxyphenyl)ethanone?
2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 472.56 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 164613271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).