About 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 54068397) has the molecular formula C24H25F6NO4S
and a molecular weight of 537.52 g/mol. Its IUPAC name is 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate.
Molecular Properties
| Compound Name | 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate |
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| PubChem CID | 54068397 |
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| Molecular Formula | C24H25F6NO4S |
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| Molecular Weight | 537.52 g/mol |
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| Exact Mass | 537.14 |
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| IUPAC Name | 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate |
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| SMILES | Cc1ccc([C@@]2(CCOS(C)(=O)=O)CCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1 |
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| InChI | InChI=1S/C24H25F6NO4S/c1-16-3-5-18(6-4-16)22(8-10-35-36(2,33)34)7-9-31(15-22)21(32)13-17-11-19(23(25,26)27)14-20(12-17)24(28,29)30/h3-6,11-12,14H,7-10,13,15H2,1-2H3/t22-/m1/s1 |
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| InChIKey | MERHRYZMEVSRCQ-JOCHJYFZSA-N |
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| XLogP | 5.11 |
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| TPSA | 63.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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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 | 537.52 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate (CID 54068397) is 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate is Cc1ccc([C@@]2(CCOS(C)(=O)=O)CCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is MERHRYZMEVSRCQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H25F6NO4S/c1-16-3-5-18(6-4-16)22(8-10-35-36(2,33)34)7-9-31(15-22)21(32)13-17-11-19(23(25,26)27)14-20(12-17)24(28,29)30/h3-6,11-12,14H,7-10,13,15H2,1-2H3/t22-/m1/s1.
What are the key properties of 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 537.52 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 54068397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).