About 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid (PubChem CID 67265397) has the molecular formula C30H24Cl2F3N3O3
and a molecular weight of 602.44 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid |
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| PubChem CID | 67265397 |
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| Molecular Formula | C30H24Cl2F3N3O3 |
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| Molecular Weight | 602.44 g/mol |
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| Exact Mass | 601.11 |
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| IUPAC Name | 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid |
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| SMILES | O=C(O)Cc1c(C(=O)N2CCC(c3cccc(C(F)(F)F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C30H24Cl2F3N3O3/c31-22-10-8-19(9-11-22)28-23(17-26(39)40)27(36-38(28)25-7-2-1-6-24(25)32)29(41)37-14-12-18(13-15-37)20-4-3-5-21(16-20)30(33,34)35/h1-11,16,18H,12-15,17H2,(H,39,40) |
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| InChIKey | ACZZVCOVDDMYCQ-UHFFFAOYSA-N |
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| XLogP | 7.51 |
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| TPSA | 75.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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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 | 602.44 |
| LogP ≤ 5 | 7.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid (CID 67265397) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid is O=C(O)Cc1c(C(=O)N2CCC(c3cccc(C(F)(F)F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
The InChIKey is ACZZVCOVDDMYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2F3N3O3/c31-22-10-8-19(9-11-22)28-23(17-26(39)40)27(36-38(28)25-7-2-1-6-24(25)32)29(41)37-14-12-18(13-15-37)20-4-3-5-21(16-20)30(33,34)35/h1-11,16,18H,12-15,17H2,(H,39,40).
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid has a molecular weight of 602.44 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 67265397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).