About 2-[3-[[2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]cyclopropane-1-carboxylic acid
2-[3-[[2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]cyclopropane-1-carboxylic acid (PubChem CID 121417121) has the molecular formula C30H29F3N2O3
and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-[3-[[2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 2-[3-[[2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]cyclopropane-1-carboxylic acid |
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| PubChem CID | 121417121 |
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| Molecular Formula | C30H29F3N2O3 |
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| Molecular Weight | 522.57 g/mol |
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| Exact Mass | 522.21 |
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| IUPAC Name | 2-[3-[[2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]cyclopropane-1-carboxylic acid |
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| SMILES | Cc1c(NC(=O)C(c2ccc(-c3cncc(C(F)(F)F)c3)cc2)C2CCCC2)cccc1C1CC1C(=O)O |
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| InChI | InChI=1S/C30H29F3N2O3/c1-17-23(24-14-25(24)29(37)38)7-4-8-26(17)35-28(36)27(19-5-2-3-6-19)20-11-9-18(10-12-20)21-13-22(16-34-15-21)30(31,32)33/h4,7-13,15-16,19,24-25,27H,2-3,5-6,14H2,1H3,(H,35,36)(H,37,38) |
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| InChIKey | PIGMVYYJRQEYNJ-UHFFFAOYSA-N |
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| XLogP | 7.18 |
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| TPSA | 79.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.57 |
| LogP ≤ 5 | 7.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[[2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-[[2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]cyclopropane-1-carboxylic acid (CID 121417121) is 2-[3-[[2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-[[2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-[[2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]cyclopropane-1-carboxylic acid is Cc1c(NC(=O)C(c2ccc(-c3cncc(C(F)(F)F)c3)cc2)C2CCCC2)cccc1C1CC1C(=O)O.
What is the InChIKey of 2-[3-[[2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is PIGMVYYJRQEYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O3/c1-17-23(24-14-25(24)29(37)38)7-4-8-26(17)35-28(36)27(19-5-2-3-6-19)20-11-9-18(10-12-20)21-13-22(16-34-15-21)30(31,32)33/h4,7-13,15-16,19,24-25,27H,2-3,5-6,14H2,1H3,(H,35,36)(H,37,38).
What are the key properties of 2-[3-[[2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]cyclopropane-1-carboxylic acid?
2-[3-[[2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 522.57 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 121417121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).