About [4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methylcarbamic acid
[4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methylcarbamic acid (PubChem CID 90408597) has the molecular formula C25H24F3N5O4
and a molecular weight of 515.49 g/mol. Its IUPAC name is [4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methylcarbamic acid.
Molecular Properties
| Compound Name | [4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methylcarbamic acid |
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| PubChem CID | 90408597 |
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| Molecular Formula | C25H24F3N5O4 |
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| Molecular Weight | 515.49 g/mol |
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| Exact Mass | 515.18 |
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| IUPAC Name | [4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methylcarbamic acid |
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| SMILES | Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccnc(N2CCOC(CNC(=O)O)C2)c1 |
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| InChI | InChI=1S/C25H24F3N5O4/c1-15-21(11-19(12-30-15)32-23(34)17-3-2-4-18(9-17)25(26,27)28)16-5-6-29-22(10-16)33-7-8-37-20(14-33)13-31-24(35)36/h2-6,9-12,20,31H,7-8,13-14H2,1H3,(H,32,34)(H,35,36) |
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| InChIKey | FWESULORFYLSID-UHFFFAOYSA-N |
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| XLogP | 4.20 |
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| TPSA | 116.68 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.49 |
| LogP ≤ 5 | 4.20 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methylcarbamic acid?
The IUPAC name of [4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methylcarbamic acid (CID 90408597) is [4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methylcarbamic acid.
What is the SMILES notation for [4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methylcarbamic acid?
The canonical SMILES for [4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methylcarbamic acid is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccnc(N2CCOC(CNC(=O)O)C2)c1.
What is the InChIKey of [4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methylcarbamic acid?
The InChIKey is FWESULORFYLSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O4/c1-15-21(11-19(12-30-15)32-23(34)17-3-2-4-18(9-17)25(26,27)28)16-5-6-29-22(10-16)33-7-8-37-20(14-33)13-31-24(35)36/h2-6,9-12,20,31H,7-8,13-14H2,1H3,(H,32,34)(H,35,36).
What are the key properties of [4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methylcarbamic acid?
[4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methylcarbamic acid has a molecular weight of 515.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methylcarbamic acid is sourced from PubChem (CID 90408597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).