About tert-butyl 4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[4-(3-cyanophenyl)phenyl]methyl]piperidine-1-carboxylate
tert-butyl 4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[4-(3-cyanophenyl)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 11284570) has the molecular formula C32H33ClFN5O2
and a molecular weight of 574.10 g/mol. Its IUPAC name is tert-butyl 4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[4-(3-cyanophenyl)phenyl]methyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[4-(3-cyanophenyl)phenyl]methyl]piperidine-1-carboxylate |
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| PubChem CID | 11284570 |
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| Molecular Formula | C32H33ClFN5O2 |
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| Molecular Weight | 574.10 g/mol |
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| Exact Mass | 573.23 |
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| IUPAC Name | tert-butyl 4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[4-(3-cyanophenyl)phenyl]methyl]piperidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC(C(NCc2nc3cc(Cl)c(F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 |
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| InChI | InChI=1S/C32H33ClFN5O2/c1-32(2,3)41-31(40)39-13-11-23(12-14-39)30(36-19-29-37-27-16-25(33)26(34)17-28(27)38-29)22-9-7-21(8-10-22)24-6-4-5-20(15-24)18-35/h4-10,15-17,23,30,36H,11-14,19H2,1-3H3,(H,37,38) |
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| InChIKey | YBFYGGJJYQXOPA-UHFFFAOYSA-N |
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| XLogP | 7.37 |
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| TPSA | 94.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.10 |
| LogP ≤ 5 | 7.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[4-(3-cyanophenyl)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[4-(3-cyanophenyl)phenyl]methyl]piperidine-1-carboxylate (CID 11284570) is tert-butyl 4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[4-(3-cyanophenyl)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[4-(3-cyanophenyl)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[4-(3-cyanophenyl)phenyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(NCc2nc3cc(Cl)c(F)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[4-(3-cyanophenyl)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is YBFYGGJJYQXOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN5O2/c1-32(2,3)41-31(40)39-13-11-23(12-14-39)30(36-19-29-37-27-16-25(33)26(34)17-28(27)38-29)22-9-7-21(8-10-22)24-6-4-5-20(15-24)18-35/h4-10,15-17,23,30,36H,11-14,19H2,1-3H3,(H,37,38).
What are the key properties of tert-butyl 4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[4-(3-cyanophenyl)phenyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[4-(3-cyanophenyl)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 574.10 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[4-(3-cyanophenyl)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11284570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).