About N-[2-[[1-[4-(6-cyano-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
N-[2-[[1-[4-(6-cyano-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46241720) has the molecular formula C25H26F3N5O3
and a molecular weight of 501.51 g/mol. Its IUPAC name is N-[2-[[1-[4-(6-cyano-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[2-[[1-[4-(6-cyano-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide |
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| PubChem CID | 46241720 |
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| Molecular Formula | C25H26F3N5O3 |
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| Molecular Weight | 501.51 g/mol |
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| Exact Mass | 501.20 |
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| IUPAC Name | N-[2-[[1-[4-(6-cyano-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide |
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| SMILES | N#Cc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1 |
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| InChI | InChI=1S/C25H26F3N5O3/c26-25(27,28)17-3-1-2-16(10-17)23(35)31-13-22(34)32-20-14-33(15-20)21-6-8-24(36,9-7-21)18-4-5-19(11-29)30-12-18/h1-5,10,12,20-21,36H,6-9,13-15H2,(H,31,35)(H,32,34) |
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| InChIKey | WMRILXQRQQISOP-UHFFFAOYSA-N |
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| XLogP | 2.33 |
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| TPSA | 118.35 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.51 |
| LogP ≤ 5 | 2.33 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[1-[4-(6-cyano-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-(6-cyano-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46241720) is N-[2-[[1-[4-(6-cyano-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[4-(6-cyano-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-(6-cyano-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is N#Cc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.
What is the InChIKey of N-[2-[[1-[4-(6-cyano-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WMRILXQRQQISOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c26-25(27,28)17-3-1-2-16(10-17)23(35)31-13-22(34)32-20-14-33(15-20)21-6-8-24(36,9-7-21)18-4-5-19(11-29)30-12-18/h1-5,10,12,20-21,36H,6-9,13-15H2,(H,31,35)(H,32,34).
What are the key properties of N-[2-[[1-[4-(6-cyano-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[4-(6-cyano-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 501.51 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-(6-cyano-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46241720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).