About [3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]carbamic acid
[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]carbamic acid (PubChem CID 129051762) has the molecular formula C27H29F4N5O3
and a molecular weight of 547.55 g/mol. Its IUPAC name is [3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]carbamic acid.
Molecular Properties
| Compound Name | [3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]carbamic acid |
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| PubChem CID | 129051762 |
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| Molecular Formula | C27H29F4N5O3 |
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| Molecular Weight | 547.55 g/mol |
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| Exact Mass | 547.22 |
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| IUPAC Name | [3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]carbamic acid |
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| SMILES | COc1cc(C2CCN(CCF)CC2)ccc1Nc1cc(Nc2cccc(NC(=O)O)c2)c(C(F)(F)F)cn1 |
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| InChI | InChI=1S/C27H29F4N5O3/c1-39-24-13-18(17-7-10-36(11-8-17)12-9-28)5-6-22(24)35-25-15-23(21(16-32-25)27(29,30)31)33-19-3-2-4-20(14-19)34-26(37)38/h2-6,13-17,34H,7-12H2,1H3,(H,37,38)(H2,32,33,35) |
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| InChIKey | JDYVLQWAAYQQHN-UHFFFAOYSA-N |
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| XLogP | 6.84 |
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| TPSA | 98.75 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.55 |
| LogP ≤ 5 | 6.84 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]carbamic acid?
The IUPAC name of [3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]carbamic acid (CID 129051762) is [3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]carbamic acid.
What is the SMILES notation for [3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]carbamic acid?
The canonical SMILES for [3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]carbamic acid is COc1cc(C2CCN(CCF)CC2)ccc1Nc1cc(Nc2cccc(NC(=O)O)c2)c(C(F)(F)F)cn1.
What is the InChIKey of [3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]carbamic acid?
The InChIKey is JDYVLQWAAYQQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O3/c1-39-24-13-18(17-7-10-36(11-8-17)12-9-28)5-6-22(24)35-25-15-23(21(16-32-25)27(29,30)31)33-19-3-2-4-20(14-19)34-26(37)38/h2-6,13-17,34H,7-12H2,1H3,(H,37,38)(H2,32,33,35).
What are the key properties of [3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]carbamic acid?
[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]carbamic acid has a molecular weight of 547.55 g/mol, XLogP of 6.84, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 129051762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).