About 1-[4-[4-[4-[[3-(fluoromethyl)phenyl]methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
1-[4-[4-[4-[[3-(fluoromethyl)phenyl]methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 134565985) has the molecular formula C29H25FN2O5
and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[4-[4-[4-[[3-(fluoromethyl)phenyl]methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[4-[4-[4-[[3-(fluoromethyl)phenyl]methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
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| PubChem CID | 134565985 |
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| Molecular Formula | C29H25FN2O5 |
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| Molecular Weight | 500.53 g/mol |
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| Exact Mass | 500.17 |
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| IUPAC Name | 1-[4-[4-[4-[[3-(fluoromethyl)phenyl]methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
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| SMILES | Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OCc1cccc(CF)c1 |
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| InChI | InChI=1S/C29H25FN2O5/c1-18-25(31-28(35)36-17-20-4-2-3-19(15-20)16-30)26(37-32-18)23-7-5-21(6-8-23)22-9-11-24(12-10-22)29(13-14-29)27(33)34/h2-12,15H,13-14,16-17H2,1H3,(H,31,35)(H,33,34) |
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| InChIKey | PUVTUNKDVXYYFV-UHFFFAOYSA-N |
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| XLogP | 6.65 |
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| TPSA | 101.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.53 |
| LogP ≤ 5 | 6.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[4-[[3-(fluoromethyl)phenyl]methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-[[3-(fluoromethyl)phenyl]methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 134565985) is 1-[4-[4-[4-[[3-(fluoromethyl)phenyl]methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[4-[[3-(fluoromethyl)phenyl]methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-[[3-(fluoromethyl)phenyl]methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OCc1cccc(CF)c1.
What is the InChIKey of 1-[4-[4-[4-[[3-(fluoromethyl)phenyl]methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is PUVTUNKDVXYYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O5/c1-18-25(31-28(35)36-17-20-4-2-3-19(15-20)16-30)26(37-32-18)23-7-5-21(6-8-23)22-9-11-24(12-10-22)29(13-14-29)27(33)34/h2-12,15H,13-14,16-17H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 1-[4-[4-[4-[[3-(fluoromethyl)phenyl]methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-[[3-(fluoromethyl)phenyl]methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 500.53 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[[3-(fluoromethyl)phenyl]methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134565985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).