About 4-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
4-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 139406766) has the molecular formula C30H22F5NO2
and a molecular weight of 523.50 g/mol. Its IUPAC name is 4-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
Molecular Properties
| Compound Name | 4-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid |
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| PubChem CID | 139406766 |
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| Molecular Formula | C30H22F5NO2 |
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| Molecular Weight | 523.50 g/mol |
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| Exact Mass | 523.16 |
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| IUPAC Name | 4-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid |
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| SMILES | O=C(O)c1cc(-c2ccc(C34CCNCC3C4(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1 |
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| InChI | InChI=1S/C30H22F5NO2/c31-29(32)26-16-36-12-11-28(26,29)22-6-3-18(4-7-22)25-15-21(27(37)38)14-20-13-19(5-10-24(20)25)17-1-8-23(9-2-17)30(33,34)35/h1-10,13-15,26,36H,11-12,16H2,(H,37,38) |
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| InChIKey | MRJGGMBEMQMFPE-UHFFFAOYSA-N |
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| XLogP | 7.39 |
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| TPSA | 49.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 523.50 |
| LogP ≤ 5 | 7.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 139406766) is 4-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccc(C34CCNCC3C4(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is MRJGGMBEMQMFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F5NO2/c31-29(32)26-16-36-12-11-28(26,29)22-6-3-18(4-7-22)25-15-21(27(37)38)14-20-13-19(5-10-24(20)25)17-1-8-23(9-2-17)30(33,34)35/h1-10,13-15,26,36H,11-12,16H2,(H,37,38).
What are the key properties of 4-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 523.50 g/mol, XLogP of 7.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 139406766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).