About N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide
N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 46832061) has the molecular formula C23H22F3N5O3S
and a molecular weight of 505.52 g/mol. Its IUPAC name is N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide |
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| PubChem CID | 46832061 |
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| Molecular Formula | C23H22F3N5O3S |
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| Molecular Weight | 505.52 g/mol |
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| Exact Mass | 505.14 |
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| IUPAC Name | N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide |
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| SMILES | Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2ccccc2C(F)(F)F)c2ccccn2)c1 |
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| InChI | InChI=1S/C23H22F3N5O3S/c1-30-12-20(29-14-30)35(33,34)31-10-17-18(11-31)22(17,19-8-4-5-9-27-19)13-28-21(32)15-6-2-3-7-16(15)23(24,25)26/h2-9,12,14,17-18H,10-11,13H2,1H3,(H,28,32) |
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| InChIKey | SACAPSNGZVETHL-UHFFFAOYSA-N |
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| XLogP | 2.45 |
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| TPSA | 97.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.52 |
| LogP ≤ 5 | 2.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide (CID 46832061) is N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide is Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2ccccc2C(F)(F)F)c2ccccn2)c1.
What is the InChIKey of N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is SACAPSNGZVETHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3S/c1-30-12-20(29-14-30)35(33,34)31-10-17-18(11-31)22(17,19-8-4-5-9-27-19)13-28-21(32)15-6-2-3-7-16(15)23(24,25)26/h2-9,12,14,17-18H,10-11,13H2,1H3,(H,28,32).
What are the key properties of N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide?
N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 505.52 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 46832061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).