4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-5-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

C32H29FN6O3 — CID 135133904

IUPAC4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-5-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESCC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(Cc3cnco3)c2c1
InChIInChI=1S/C32H29FN6O3/c1-21(40)24-7-8-29-30(14-24)39(17-26-16-35-20-42-26)31(36-29)18-38-11-9-23(10-12-38)28-3-2-4-32(37-28)41-19-25-6-5-22(15-34)13-27(25)33/h2-8,13-14,16,20,23H,9-12,17-19H2,1H3
InChIKeyFGTWYAUBTDJIAU-UHFFFAOYSA-N
MW564.62 g/mol
LogP5.64
Rot. Bonds9

About 4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-5-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-5-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 135133904) has the molecular formula C32H29FN6O3 and a molecular weight of 564.62 g/mol. Its IUPAC name is 4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-5-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-5-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
PubChem CID135133904
Molecular FormulaC32H29FN6O3
Molecular Weight564.62 g/mol
Exact Mass564.23
IUPAC Name4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-5-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESCC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(Cc3cnco3)c2c1
InChIInChI=1S/C32H29FN6O3/c1-21(40)24-7-8-29-30(14-24)39(17-26-16-35-20-42-26)31(36-29)18-38-11-9-23(10-12-38)28-3-2-4-32(37-28)41-19-25-6-5-22(15-34)13-27(25)33/h2-8,13-14,16,20,23H,9-12,17-19H2,1H3
InChIKeyFGTWYAUBTDJIAU-UHFFFAOYSA-N
XLogP5.64
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-5-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-5-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (CID 135133904) is 4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-5-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-5-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-5-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is CC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(Cc3cnco3)c2c1.
What is the InChIKey of 4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-5-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The InChIKey is FGTWYAUBTDJIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O3/c1-21(40)24-7-8-29-30(14-24)39(17-26-16-35-20-42-26)31(36-29)18-38-11-9-23(10-12-38)28-3-2-4-32(37-28)41-19-25-6-5-22(15-34)13-27(25)33/h2-8,13-14,16,20,23H,9-12,17-19H2,1H3.
What are the key properties of 4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-5-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-5-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 564.62 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-5-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 135133904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).