About N-[2-[[1-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
N-[2-[[1-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46241719) has the molecular formula C24H26F4N4O3
and a molecular weight of 494.49 g/mol. Its IUPAC name is N-[2-[[1-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[2-[[1-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide |
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| PubChem CID | 46241719 |
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| Molecular Formula | C24H26F4N4O3 |
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| Molecular Weight | 494.49 g/mol |
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| Exact Mass | 494.19 |
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| IUPAC Name | N-[2-[[1-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide |
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| SMILES | O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(O)(c3ccc(F)nc3)CC2)C1 |
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| InChI | InChI=1S/C24H26F4N4O3/c25-20-5-4-17(11-29-20)23(35)8-6-19(7-9-23)32-13-18(14-32)31-21(33)12-30-22(34)15-2-1-3-16(10-15)24(26,27)28/h1-5,10-11,18-19,35H,6-9,12-14H2,(H,30,34)(H,31,33) |
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| InChIKey | IFMHKFFMKJBKQU-UHFFFAOYSA-N |
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| XLogP | 2.60 |
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| TPSA | 94.56 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 494.49 |
| LogP ≤ 5 | 2.60 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[1-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46241719) is N-[2-[[1-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(O)(c3ccc(F)nc3)CC2)C1.
What is the InChIKey of N-[2-[[1-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is IFMHKFFMKJBKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N4O3/c25-20-5-4-17(11-29-20)23(35)8-6-19(7-9-23)32-13-18(14-32)31-21(33)12-30-22(34)15-2-1-3-16(10-15)24(26,27)28/h1-5,10-11,18-19,35H,6-9,12-14H2,(H,30,34)(H,31,33).
What are the key properties of N-[2-[[1-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 494.49 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46241719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).