About 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid (PubChem CID 122633930) has the molecular formula C37H31F3N2O5
and a molecular weight of 640.66 g/mol. Its IUPAC name is 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid.
Molecular Properties
| Compound Name | 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid |
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| PubChem CID | 122633930 |
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| Molecular Formula | C37H31F3N2O5 |
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| Molecular Weight | 640.66 g/mol |
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| Exact Mass | 640.22 |
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| IUPAC Name | 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid |
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| SMILES | CC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1Cc1ccc(COc2ccc(C(F)(F)F)cc2)nc1 |
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| InChI | InChI=1S/C37H31F3N2O5/c1-23(2)32-20-34(42-35(43)25-9-14-31(15-10-25)47-30-6-4-3-5-7-30)33(36(44)45)19-26(32)18-24-8-13-28(41-21-24)22-46-29-16-11-27(12-17-29)37(38,39)40/h3-17,19-21,23H,18,22H2,1-2H3,(H,42,43)(H,44,45) |
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| InChIKey | SIDZRPZGEPCOKW-UHFFFAOYSA-N |
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| XLogP | 9.14 |
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| TPSA | 97.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 640.66 |
| LogP ≤ 5 | 9.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid?
The IUPAC name of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid (CID 122633930) is 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid.
What is the SMILES notation for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid?
The canonical SMILES for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid is CC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1Cc1ccc(COc2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid?
The InChIKey is SIDZRPZGEPCOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F3N2O5/c1-23(2)32-20-34(42-35(43)25-9-14-31(15-10-25)47-30-6-4-3-5-7-30)33(36(44)45)19-26(32)18-24-8-13-28(41-21-24)22-46-29-16-11-27(12-17-29)37(38,39)40/h3-17,19-21,23H,18,22H2,1-2H3,(H,42,43)(H,44,45).
What are the key properties of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid?
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid has a molecular weight of 640.66 g/mol, XLogP of 9.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid is sourced from PubChem (CID 122633930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).