About 1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 46911716) has the molecular formula C22H17ClF4N4O3S
and a molecular weight of 528.92 g/mol. Its IUPAC name is 1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.
Molecular Properties
| Compound Name | 1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid |
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| PubChem CID | 46911716 |
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| Molecular Formula | C22H17ClF4N4O3S |
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| Molecular Weight | 528.92 g/mol |
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| Exact Mass | 528.06 |
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| IUPAC Name | 1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid |
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| SMILES | O=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1 |
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| InChI | InChI=1S/C22H17ClF4N4O3S/c23-15-8-13(9-28-18(15)31-5-3-11(4-6-31)20(33)34)19(32)30-21-29-17(10-35-21)12-1-2-16(24)14(7-12)22(25,26)27/h1-2,7-11H,3-6H2,(H,33,34)(H,29,30,32) |
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| InChIKey | VFNQJZHNHMUBID-UHFFFAOYSA-N |
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| XLogP | 5.57 |
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| TPSA | 95.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.92 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 46911716) is 1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is VFNQJZHNHMUBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N4O3S/c23-15-8-13(9-28-18(15)31-5-3-11(4-6-31)20(33)34)19(32)30-21-29-17(10-35-21)12-1-2-16(24)14(7-12)22(25,26)27/h1-2,7-11H,3-6H2,(H,33,34)(H,29,30,32).
What are the key properties of 1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 528.92 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 46911716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).