About [2-chloro-5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone
[2-chloro-5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 59240450) has the molecular formula C28H21Cl3F3N3O2
and a molecular weight of 594.85 g/mol. Its IUPAC name is [2-chloro-5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone.
Molecular Properties
| Compound Name | [2-chloro-5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone |
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| PubChem CID | 59240450 |
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| Molecular Formula | C28H21Cl3F3N3O2 |
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| Molecular Weight | 594.85 g/mol |
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| Exact Mass | 593.07 |
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| IUPAC Name | [2-chloro-5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone |
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| SMILES | O=C(c1cc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)ccc1Cl)N1CCCC1 |
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| InChI | InChI=1S/C28H21Cl3F3N3O2/c29-22-11-8-18(14-21(22)27(38)36-12-1-2-13-36)17-6-9-20(10-7-17)39-16-19-15-25(28(32,33)34)35-37(19)26-23(30)4-3-5-24(26)31/h3-11,14-15H,1-2,12-13,16H2 |
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| InChIKey | ZVOKRFMMRGOZRJ-UHFFFAOYSA-N |
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| XLogP | 8.33 |
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| TPSA | 47.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.85 |
| LogP ≤ 5 | 8.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [2-chloro-5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-chloro-5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone (CID 59240450) is [2-chloro-5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-chloro-5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-chloro-5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1cc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)ccc1Cl)N1CCCC1.
What is the InChIKey of [2-chloro-5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZVOKRFMMRGOZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl3F3N3O2/c29-22-11-8-18(14-21(22)27(38)36-12-1-2-13-36)17-6-9-20(10-7-17)39-16-19-15-25(28(32,33)34)35-37(19)26-23(30)4-3-5-24(26)31/h3-11,14-15H,1-2,12-13,16H2.
What are the key properties of [2-chloro-5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone?
[2-chloro-5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 594.85 g/mol, XLogP of 8.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 59240450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).