About 4-[[4-(cyclohexen-1-yl)phenyl]-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide
4-[[4-(cyclohexen-1-yl)phenyl]-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 22501906) has the molecular formula C29H25F4N7O2
and a molecular weight of 579.56 g/mol. Its IUPAC name is 4-[[4-(cyclohexen-1-yl)phenyl]-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
Molecular Properties
| Compound Name | 4-[[4-(cyclohexen-1-yl)phenyl]-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide |
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| PubChem CID | 22501906 |
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| Molecular Formula | C29H25F4N7O2 |
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| Molecular Weight | 579.56 g/mol |
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| Exact Mass | 579.20 |
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| IUPAC Name | 4-[[4-(cyclohexen-1-yl)phenyl]-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide |
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| SMILES | O=C(Nc1ccc(F)c(C(F)(F)F)c1)NC(c1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2=CCCCC2)cc1 |
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| InChI | InChI=1S/C29H25F4N7O2/c30-24-15-14-22(16-23(24)29(31,32)33)34-28(42)35-25(19-8-6-18(7-9-19)17-4-2-1-3-5-17)20-10-12-21(13-11-20)26(41)36-27-37-39-40-38-27/h4,6-16,25H,1-3,5H2,(H2,34,35,42)(H2,36,37,38,39,40,41) |
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| InChIKey | VGHYGOFLUAYLRA-UHFFFAOYSA-N |
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| XLogP | 6.48 |
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| TPSA | 124.69 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 579.56 |
| LogP ≤ 5 | 6.48 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-(cyclohexen-1-yl)phenyl]-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[4-(cyclohexen-1-yl)phenyl]-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 22501906) is 4-[[4-(cyclohexen-1-yl)phenyl]-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[4-(cyclohexen-1-yl)phenyl]-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[4-(cyclohexen-1-yl)phenyl]-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1ccc(F)c(C(F)(F)F)c1)NC(c1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2=CCCCC2)cc1.
What is the InChIKey of 4-[[4-(cyclohexen-1-yl)phenyl]-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is VGHYGOFLUAYLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N7O2/c30-24-15-14-22(16-23(24)29(31,32)33)34-28(42)35-25(19-8-6-18(7-9-19)17-4-2-1-3-5-17)20-10-12-21(13-11-20)26(41)36-27-37-39-40-38-27/h4,6-16,25H,1-3,5H2,(H2,34,35,42)(H2,36,37,38,39,40,41).
What are the key properties of 4-[[4-(cyclohexen-1-yl)phenyl]-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[4-(cyclohexen-1-yl)phenyl]-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 579.56 g/mol, XLogP of 6.48, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclohexen-1-yl)phenyl]-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 22501906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).