About 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide
4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide (PubChem CID 135205940) has the molecular formula C25H19ClF4N6O4
and a molecular weight of 578.91 g/mol. Its IUPAC name is 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide.
Molecular Properties
| Compound Name | 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide |
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| PubChem CID | 135205940 |
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| Molecular Formula | C25H19ClF4N6O4 |
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| Molecular Weight | 578.91 g/mol |
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| Exact Mass | 578.11 |
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| IUPAC Name | 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide |
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| SMILES | COc1cn([C@@H](C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1 |
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| InChI | InChI=1S/C25H19ClF4N6O4/c1-12(24(39)32-14-4-5-15(23(31)38)18(27)8-14)35-10-20(40-2)17(9-22(35)37)16-7-13(26)3-6-19(16)36-11-21(33-34-36)25(28,29)30/h3-12H,1-2H3,(H2,31,38)(H,32,39)/t12-/m0/s1 |
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| InChIKey | SNUMNATTXKTJQD-LBPRGKRZSA-N |
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| XLogP | 4.21 |
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| TPSA | 134.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 578.91 |
| LogP ≤ 5 | 4.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide?
The IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide (CID 135205940) is 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide.
What is the SMILES notation for 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide?
The canonical SMILES for 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide is COc1cn([C@@H](C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1.
What is the InChIKey of 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide?
The InChIKey is SNUMNATTXKTJQD-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H19ClF4N6O4/c1-12(24(39)32-14-4-5-15(23(31)38)18(27)8-14)35-10-20(40-2)17(9-22(35)37)16-7-13(26)3-6-19(16)36-11-21(33-34-36)25(28,29)30/h3-12H,1-2H3,(H2,31,38)(H,32,39)/t12-/m0/s1.
What are the key properties of 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide?
4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide has a molecular weight of 578.91 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide is sourced from PubChem (CID 135205940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).