About 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl N-ethylcarbamate
1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl N-ethylcarbamate (PubChem CID 59427524) has the molecular formula C28H38Cl2FN5O2
and a molecular weight of 566.55 g/mol. Its IUPAC name is 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl N-ethylcarbamate.
Molecular Properties
| Compound Name | 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl N-ethylcarbamate |
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| PubChem CID | 59427524 |
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| Molecular Formula | C28H38Cl2FN5O2 |
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| Molecular Weight | 566.55 g/mol |
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| Exact Mass | 565.24 |
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| IUPAC Name | 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl N-ethylcarbamate |
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| SMILES | CCNC(=O)OC(C)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c(Cl)c1 |
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| InChI | InChI=1S/C28H38Cl2FN5O2/c1-4-23-18-35(27-25(30)14-21(16-33-27)19(3)38-28(37)32-5-2)12-13-36(23)24-8-10-34(11-9-24)17-20-6-7-22(29)15-26(20)31/h6-7,14-16,19,23-24H,4-5,8-13,17-18H2,1-3H3,(H,32,37)/t19?,23-/m0/s1 |
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| InChIKey | RCCXDZGFQRZXDP-BVHINDKJSA-N |
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| XLogP | 5.90 |
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| TPSA | 60.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 566.55 |
| LogP ≤ 5 | 5.90 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl N-ethylcarbamate?
The IUPAC name of 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl N-ethylcarbamate (CID 59427524) is 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl N-ethylcarbamate.
What is the SMILES notation for 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl N-ethylcarbamate?
The canonical SMILES for 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl N-ethylcarbamate is CCNC(=O)OC(C)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c(Cl)c1.
What is the InChIKey of 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl N-ethylcarbamate?
The InChIKey is RCCXDZGFQRZXDP-BVHINDKJSA-N. The full InChI is InChI=1S/C28H38Cl2FN5O2/c1-4-23-18-35(27-25(30)14-21(16-33-27)19(3)38-28(37)32-5-2)12-13-36(23)24-8-10-34(11-9-24)17-20-6-7-22(29)15-26(20)31/h6-7,14-16,19,23-24H,4-5,8-13,17-18H2,1-3H3,(H,32,37)/t19?,23-/m0/s1.
What are the key properties of 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl N-ethylcarbamate?
1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl N-ethylcarbamate has a molecular weight of 566.55 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]ethyl N-ethylcarbamate is sourced from PubChem (CID 59427524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).