About 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide
4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide (PubChem CID 145319301) has the molecular formula C21H21ClF4N4O2S
and a molecular weight of 504.94 g/mol. Its IUPAC name is 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide.
Molecular Properties
| Compound Name | 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide |
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| PubChem CID | 145319301 |
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| Molecular Formula | C21H21ClF4N4O2S |
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| Molecular Weight | 504.94 g/mol |
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| Exact Mass | 504.10 |
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| IUPAC Name | 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide |
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| SMILES | [H]/N=C(\C)c1cc(C(=O)NSC)c(F)cc1NC1CN(Cc2cc(Cl)cc(OC(F)(F)F)c2)C1 |
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| InChI | InChI=1S/C21H21ClF4N4O2S/c1-11(27)16-6-17(20(31)29-33-2)18(23)7-19(16)28-14-9-30(10-14)8-12-3-13(22)5-15(4-12)32-21(24,25)26/h3-7,14,27-28H,8-10H2,1-2H3,(H,29,31)/b27-11+ |
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| InChIKey | BPNNBVBRHNRXIZ-LUOAPIJWSA-N |
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| XLogP | 5.07 |
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| TPSA | 77.45 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 504.94 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide?
The IUPAC name of 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide (CID 145319301) is 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide.
What is the SMILES notation for 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide?
The canonical SMILES for 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide is [H]/N=C(\C)c1cc(C(=O)NSC)c(F)cc1NC1CN(Cc2cc(Cl)cc(OC(F)(F)F)c2)C1.
What is the InChIKey of 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide?
The InChIKey is BPNNBVBRHNRXIZ-LUOAPIJWSA-N. The full InChI is InChI=1S/C21H21ClF4N4O2S/c1-11(27)16-6-17(20(31)29-33-2)18(23)7-19(16)28-14-9-30(10-14)8-12-3-13(22)5-15(4-12)32-21(24,25)26/h3-7,14,27-28H,8-10H2,1-2H3,(H,29,31)/b27-11+.
What are the key properties of 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide?
4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide has a molecular weight of 504.94 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide is sourced from PubChem (CID 145319301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).