About 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 15950162) has the molecular formula C22H17ClF4N4O4S
and a molecular weight of 544.91 g/mol. Its IUPAC name is 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.
Molecular Properties
| Compound Name | 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid |
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| PubChem CID | 15950162 |
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| Molecular Formula | C22H17ClF4N4O4S |
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| Molecular Weight | 544.91 g/mol |
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| Exact Mass | 544.06 |
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| IUPAC Name | 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid |
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| SMILES | O=C(Nc1nc(-c2cccc(OC(F)(F)F)c2F)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1 |
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| InChI | InChI=1S/C22H17ClF4N4O4S/c23-14-8-12(9-28-18(14)31-6-4-11(5-7-31)20(33)34)19(32)30-21-29-15(10-36-21)13-2-1-3-16(17(13)24)35-22(25,26)27/h1-3,8-11H,4-7H2,(H,33,34)(H,29,30,32) |
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| InChIKey | YBCKTXUMLXROAS-UHFFFAOYSA-N |
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| XLogP | 5.45 |
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| TPSA | 104.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.91 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 15950162) is 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(Nc1nc(-c2cccc(OC(F)(F)F)c2F)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is YBCKTXUMLXROAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N4O4S/c23-14-8-12(9-28-18(14)31-6-4-11(5-7-31)20(33)34)19(32)30-21-29-15(10-36-21)13-2-1-3-16(17(13)24)35-22(25,26)27/h1-3,8-11H,4-7H2,(H,33,34)(H,29,30,32).
What are the key properties of 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 544.91 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 15950162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).