About N-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide
N-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide (PubChem CID 44524051) has the molecular formula C27H25F3N4OS
and a molecular weight of 510.59 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide.
Molecular Properties
| Compound Name | N-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide |
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| PubChem CID | 44524051 |
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| Molecular Formula | C27H25F3N4OS |
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| Molecular Weight | 510.59 g/mol |
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| Exact Mass | 510.17 |
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| IUPAC Name | N-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide |
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| SMILES | Cc1nc(-c2cccc(C(=O)N(Cc3cncn3Cc3cccc(C(F)(F)F)c3)CC3CC3)c2)cs1 |
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| InChI | InChI=1S/C27H25F3N4OS/c1-18-32-25(16-36-18)21-5-3-6-22(11-21)26(35)33(13-19-8-9-19)15-24-12-31-17-34(24)14-20-4-2-7-23(10-20)27(28,29)30/h2-7,10-12,16-17,19H,8-9,13-15H2,1H3 |
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| InChIKey | DCBDPBKJFSXHMJ-UHFFFAOYSA-N |
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| XLogP | 6.43 |
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| TPSA | 51.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.59 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide?
The IUPAC name of N-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide (CID 44524051) is N-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide is Cc1nc(-c2cccc(C(=O)N(Cc3cncn3Cc3cccc(C(F)(F)F)c3)CC3CC3)c2)cs1.
What is the InChIKey of N-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide?
The InChIKey is DCBDPBKJFSXHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4OS/c1-18-32-25(16-36-18)21-5-3-6-22(11-21)26(35)33(13-19-8-9-19)15-24-12-31-17-34(24)14-20-4-2-7-23(10-20)27(28,29)30/h2-7,10-12,16-17,19H,8-9,13-15H2,1H3.
What are the key properties of N-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide?
N-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide has a molecular weight of 510.59 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide is sourced from PubChem (CID 44524051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).