About N-[3-[3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
N-[3-[3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 129032040) has the molecular formula C29H20ClF3N4O3
and a molecular weight of 564.95 g/mol. Its IUPAC name is N-[3-[3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide |
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| PubChem CID | 129032040 |
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| Molecular Formula | C29H20ClF3N4O3 |
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| Molecular Weight | 564.95 g/mol |
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| Exact Mass | 564.12 |
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| IUPAC Name | N-[3-[3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(OCc4ccc(C(F)(F)F)cc4)c(Cl)c3)c3cnccc32)c1 |
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| InChI | InChI=1S/C29H20ClF3N4O3/c1-2-27(38)35-20-4-3-5-21(14-20)36-24-12-13-34-16-25(24)37(28(36)39)22-10-11-26(23(30)15-22)40-17-18-6-8-19(9-7-18)29(31,32)33/h2-16H,1,17H2,(H,35,38) |
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| InChIKey | SKGQJHKYOIPQII-UHFFFAOYSA-N |
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| XLogP | 6.55 |
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| TPSA | 78.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.95 |
| LogP ≤ 5 | 6.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (CID 129032040) is N-[3-[3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(OCc4ccc(C(F)(F)F)cc4)c(Cl)c3)c3cnccc32)c1.
What is the InChIKey of N-[3-[3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The InChIKey is SKGQJHKYOIPQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N4O3/c1-2-27(38)35-20-4-3-5-21(14-20)36-24-12-13-34-16-25(24)37(28(36)39)22-10-11-26(23(30)15-22)40-17-18-6-8-19(9-7-18)29(31,32)33/h2-16H,1,17H2,(H,35,38).
What are the key properties of N-[3-[3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
N-[3-[3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 564.95 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 129032040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).