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

C95H86F3N19O9 — CID 157329661

IUPAC4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-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
SMILESCC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(Cc3cnco3)c2c1.CC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(Cc3ncco3)c2c1.CC(=O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(Cc3ncco3)c2c1
InChIInChI=1S/2C32H29FN6O3.C31H28FN7O3/c1-21(40)24-7-8-28-29(16-24)39(19-32-35-11-14-41-32)30(36-28)18-38-12-9-23(10-13-38)27-3-2-4-31(37-27)42-20-25-6-5-22(17-34)15-26(25)33;1-21(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;1-21(40)23-7-8-26-27(16-23)39(19-31-34-9-14-41-31)29(35-26)18-37-10-12-38(13-11-37)28-3-2-4-30(36-28)42-20-24-6-5-22(17-33)15-25(24)32/h2-8,11,14-16,23H,9-10,12-13,18-20H2,1H3;2-8,13-14,16,20,23H,9-12,17-19H2,1H3;2-9,14-16H,10-13,18-20H2,1H3
InChIKeyBFDGZJCJYHCVDD-UHFFFAOYSA-N
MW1694.85 g/mol
LogP15.86
Rot. Bonds27

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

4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-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 157329661) has the molecular formula C95H86F3N19O9 and a molecular weight of 1694.85 g/mol. Its IUPAC name is 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-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.

Molecular Properties

Compound Name4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-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 CID157329661
Molecular FormulaC95H86F3N19O9
Molecular Weight1694.85 g/mol
Exact Mass1693.68
IUPAC Name4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-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
SMILESCC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(Cc3cnco3)c2c1.CC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(Cc3ncco3)c2c1.CC(=O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(Cc3ncco3)c2c1
InChIInChI=1S/2C32H29FN6O3.C31H28FN7O3/c1-21(40)24-7-8-28-29(16-24)39(19-32-35-11-14-41-32)30(36-28)18-38-12-9-23(10-13-38)27-3-2-4-31(37-27)42-20-25-6-5-22(17-34)15-26(25)33;1-21(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;1-21(40)23-7-8-26-27(16-23)39(19-31-34-9-14-41-31)29(35-26)18-37-10-12-38(13-11-37)28-3-2-4-30(36-28)42-20-24-6-5-22(17-33)15-25(24)32/h2-8,11,14-16,23H,9-10,12-13,18-20H2,1H3;2-8,13-14,16,20,23H,9-12,17-19H2,1H3;2-9,14-16H,10-13,18-20H2,1H3
InChIKeyBFDGZJCJYHCVDD-UHFFFAOYSA-N
XLogP15.86
TPSA333.45 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001694.85
LogP ≤ 515.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-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 with MolForge

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Related Compounds

US10208019, Example 10A-15
CID 134611022
US10208019, Example 10A-44
CID 134611024
US10208019, Example 10A-34
CID 134611029
US10208019, Example 2A-19
CID 134611047
US10208019, Example 10A-61
CID 134611101
US10208019, Example 7A-01
CID 134611111
US10208019, Example 10A-43
CID 134611177
US10208019, Example 10A-17
CID 139208553
US10208019, Example 10A-24
CID 139208559
Tert-butyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate
CID 134611142
4-[[6-[4-[[6-Acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 135133885
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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-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?
The IUPAC name of 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-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 (CID 157329661) is 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-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.
What is the SMILES notation for 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-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?
The canonical SMILES for 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-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 is CC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(Cc3cnco3)c2c1.CC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(Cc3ncco3)c2c1.CC(=O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(Cc3ncco3)c2c1.
What is the InChIKey of 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-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?
The InChIKey is BFDGZJCJYHCVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H29FN6O3.C31H28FN7O3/c1-21(40)24-7-8-28-29(16-24)39(19-32-35-11-14-41-32)30(36-28)18-38-12-9-23(10-13-38)27-3-2-4-31(37-27)42-20-25-6-5-22(17-34)15-26(25)33;1-21(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;1-21(40)23-7-8-26-27(16-23)39(19-31-34-9-14-41-31)29(35-26)18-37-10-12-38(13-11-37)28-3-2-4-30(36-28)42-20-24-6-5-22(17-33)15-25(24)32/h2-8,11,14-16,23H,9-10,12-13,18-20H2,1H3;2-8,13-14,16,20,23H,9-12,17-19H2,1H3;2-9,14-16H,10-13,18-20H2,1H3.
What are the key properties of 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-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?
4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-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 1694.85 g/mol, XLogP of 15.86, 27 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-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 is sourced from PubChem (CID 157329661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).