About 3-[4-[1-(cyclopropylmethyl)-4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]piperidin-4-yl]phenyl]benzonitrile
3-[4-[1-(cyclopropylmethyl)-4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]piperidin-4-yl]phenyl]benzonitrile (PubChem CID 11352484) has the molecular formula C30H29F2N5
and a molecular weight of 497.59 g/mol. Its IUPAC name is 3-[4-[1-(cyclopropylmethyl)-4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]piperidin-4-yl]phenyl]benzonitrile.
Molecular Properties
| Compound Name | 3-[4-[1-(cyclopropylmethyl)-4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]piperidin-4-yl]phenyl]benzonitrile |
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| PubChem CID | 11352484 |
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| Molecular Formula | C30H29F2N5 |
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| Molecular Weight | 497.59 g/mol |
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| Exact Mass | 497.24 |
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| IUPAC Name | 3-[4-[1-(cyclopropylmethyl)-4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]piperidin-4-yl]phenyl]benzonitrile |
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| SMILES | N#Cc1cccc(-c2ccc(C3(CNc4nc5cc(F)c(F)cc5[nH]4)CCN(CC4CC4)CC3)cc2)c1 |
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| InChI | InChI=1S/C30H29F2N5/c31-25-15-27-28(16-26(25)32)36-29(35-27)34-19-30(10-12-37(13-11-30)18-20-4-5-20)24-8-6-22(7-9-24)23-3-1-2-21(14-23)17-33/h1-3,6-9,14-16,20H,4-5,10-13,18-19H2,(H2,34,35,36) |
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| InChIKey | WOHALOQDRSCAEB-UHFFFAOYSA-N |
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| XLogP | 6.24 |
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| TPSA | 67.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.59 |
| LogP ≤ 5 | 6.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[1-(cyclopropylmethyl)-4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]piperidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[1-(cyclopropylmethyl)-4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]piperidin-4-yl]phenyl]benzonitrile (CID 11352484) is 3-[4-[1-(cyclopropylmethyl)-4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]piperidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[1-(cyclopropylmethyl)-4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]piperidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[1-(cyclopropylmethyl)-4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]piperidin-4-yl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C3(CNc4nc5cc(F)c(F)cc5[nH]4)CCN(CC4CC4)CC3)cc2)c1.
What is the InChIKey of 3-[4-[1-(cyclopropylmethyl)-4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]piperidin-4-yl]phenyl]benzonitrile?
The InChIKey is WOHALOQDRSCAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5/c31-25-15-27-28(16-26(25)32)36-29(35-27)34-19-30(10-12-37(13-11-30)18-20-4-5-20)24-8-6-22(7-9-24)23-3-1-2-21(14-23)17-33/h1-3,6-9,14-16,20H,4-5,10-13,18-19H2,(H2,34,35,36).
What are the key properties of 3-[4-[1-(cyclopropylmethyl)-4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]piperidin-4-yl]phenyl]benzonitrile?
3-[4-[1-(cyclopropylmethyl)-4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]piperidin-4-yl]phenyl]benzonitrile has a molecular weight of 497.59 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(cyclopropylmethyl)-4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]piperidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 11352484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).