About (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethoxy)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid
(3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethoxy)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid (PubChem CID 23647508) has the molecular formula C31H28F3N3O5
and a molecular weight of 579.58 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethoxy)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid.
Molecular Properties
| Compound Name | (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethoxy)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid |
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| PubChem CID | 23647508 |
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| Molecular Formula | C31H28F3N3O5 |
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| Molecular Weight | 579.58 g/mol |
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| Exact Mass | 579.20 |
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| IUPAC Name | (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethoxy)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid |
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| SMILES | Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)cc1OC(F)(F)F |
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| InChI | InChI=1S/C31H28F3N3O5/c1-19-6-3-4-8-25(19)35-30(41)36-26-14-13-23(17-27(26)42-31(32,33)34)24-7-5-15-37(29(24)40)18-21-9-11-22(12-10-21)20(2)16-28(38)39/h3-15,17,20H,16,18H2,1-2H3,(H,38,39)(H2,35,36,41)/t20-/m0/s1 |
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| InChIKey | YJRWACIJULOWIO-FQEVSTJZSA-N |
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| XLogP | 6.99 |
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| TPSA | 109.66 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.58 |
| LogP ≤ 5 | 6.99 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethoxy)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
The IUPAC name of (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethoxy)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid (CID 23647508) is (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethoxy)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethoxy)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
The canonical SMILES for (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethoxy)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid is Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)cc1OC(F)(F)F.
What is the InChIKey of (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethoxy)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
The InChIKey is YJRWACIJULOWIO-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H28F3N3O5/c1-19-6-3-4-8-25(19)35-30(41)36-26-14-13-23(17-27(26)42-31(32,33)34)24-7-5-15-37(29(24)40)18-21-9-11-22(12-10-21)20(2)16-28(38)39/h3-15,17,20H,16,18H2,1-2H3,(H,38,39)(H2,35,36,41)/t20-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethoxy)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
(3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethoxy)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid has a molecular weight of 579.58 g/mol, XLogP of 6.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethoxy)phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid is sourced from PubChem (CID 23647508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).