About tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate
tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 59427746) has the molecular formula C29H38BrF2N5O3
and a molecular weight of 622.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate |
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| PubChem CID | 59427746 |
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| Molecular Formula | C29H38BrF2N5O3 |
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| Molecular Weight | 622.56 g/mol |
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| Exact Mass | 621.21 |
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| IUPAC Name | tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate |
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| SMILES | CCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(Br)c1 |
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| InChI | InChI=1S/C29H38BrF2N5O3/c1-5-34(19-20-6-7-24(31)25(32)16-20)27(38)21-17-23(30)26(33-18-21)36-14-12-35(13-15-36)22-8-10-37(11-9-22)28(39)40-29(2,3)4/h6-7,16-18,22H,5,8-15,19H2,1-4H3 |
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| InChIKey | URBGQKODVLHVPB-UHFFFAOYSA-N |
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| XLogP | 5.31 |
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| TPSA | 69.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 622.56 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate (CID 59427746) is tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate is CCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(Br)c1.
What is the InChIKey of tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is URBGQKODVLHVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38BrF2N5O3/c1-5-34(19-20-6-7-24(31)25(32)16-20)27(38)21-17-23(30)26(33-18-21)36-14-12-35(13-15-36)22-8-10-37(11-9-22)28(39)40-29(2,3)4/h6-7,16-18,22H,5,8-15,19H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 622.56 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59427746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).