About 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoic acid
4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoic acid (PubChem CID 58838374) has the molecular formula C30H30F4N4O3
and a molecular weight of 570.59 g/mol. Its IUPAC name is 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoic acid.
Molecular Properties
| Compound Name | 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoic acid |
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| PubChem CID | 58838374 |
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| Molecular Formula | C30H30F4N4O3 |
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| Molecular Weight | 570.59 g/mol |
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| Exact Mass | 570.23 |
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| IUPAC Name | 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoic acid |
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| SMILES | O=C(O)c1ccc(N2CCC(n3ncc(C(=O)N4CCC(c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)c(F)c1 |
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| InChI | InChI=1S/C30H30F4N4O3/c31-25-15-19(29(40)41)7-8-26(25)36-13-10-21(11-14-36)38-27(18-5-6-18)23(16-35-38)28(39)37-12-9-20(17-37)22-3-1-2-4-24(22)30(32,33)34/h1-4,7-8,15-16,18,20-21H,5-6,9-14,17H2,(H,40,41) |
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| InChIKey | ZJKMAIOMXYAMMY-UHFFFAOYSA-N |
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| XLogP | 6.09 |
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| TPSA | 78.67 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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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 | 570.59 |
| LogP ≤ 5 | 6.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoic acid (CID 58838374) is 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(N2CCC(n3ncc(C(=O)N4CCC(c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)c(F)c1.
What is the InChIKey of 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoic acid?
The InChIKey is ZJKMAIOMXYAMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N4O3/c31-25-15-19(29(40)41)7-8-26(25)36-13-10-21(11-14-36)38-27(18-5-6-18)23(16-35-38)28(39)37-12-9-20(17-37)22-3-1-2-4-24(22)30(32,33)34/h1-4,7-8,15-16,18,20-21H,5-6,9-14,17H2,(H,40,41).
What are the key properties of 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoic acid?
4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoic acid has a molecular weight of 570.59 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 58838374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).