About 1-[4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]phenyl]propan-2-one
1-[4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]phenyl]propan-2-one (PubChem CID 58456986) has the molecular formula C32H35F3N4O2
and a molecular weight of 564.65 g/mol. Its IUPAC name is 1-[4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]phenyl]propan-2-one.
Molecular Properties
| Compound Name | 1-[4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]phenyl]propan-2-one |
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| PubChem CID | 58456986 |
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| Molecular Formula | C32H35F3N4O2 |
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| Molecular Weight | 564.65 g/mol |
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| Exact Mass | 564.27 |
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| IUPAC Name | 1-[4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]phenyl]propan-2-one |
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| SMILES | CC(=O)Cc1ccc(N2CCC(n3ncc(C(=O)N4CCC(c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)cc1 |
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| InChI | InChI=1S/C32H35F3N4O2/c1-21(40)18-22-6-10-25(11-7-22)37-16-13-26(14-17-37)39-30(23-8-9-23)28(19-36-39)31(41)38-15-12-24(20-38)27-4-2-3-5-29(27)32(33,34)35/h2-7,10-11,19,23-24,26H,8-9,12-18,20H2,1H3 |
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| InChIKey | IIZVWXVOAMUACQ-UHFFFAOYSA-N |
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| XLogP | 6.38 |
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| TPSA | 58.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 564.65 |
| LogP ≤ 5 | 6.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]phenyl]propan-2-one?
The IUPAC name of 1-[4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]phenyl]propan-2-one (CID 58456986) is 1-[4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]phenyl]propan-2-one is CC(=O)Cc1ccc(N2CCC(n3ncc(C(=O)N4CCC(c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]phenyl]propan-2-one?
The InChIKey is IIZVWXVOAMUACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O2/c1-21(40)18-22-6-10-25(11-7-22)37-16-13-26(14-17-37)39-30(23-8-9-23)28(19-36-39)31(41)38-15-12-24(20-38)27-4-2-3-5-29(27)32(33,34)35/h2-7,10-11,19,23-24,26H,8-9,12-18,20H2,1H3.
What are the key properties of 1-[4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]phenyl]propan-2-one?
1-[4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]phenyl]propan-2-one has a molecular weight of 564.65 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]phenyl]propan-2-one is sourced from PubChem (CID 58456986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).