About 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 161312581) has the molecular formula C27H29F3N4O
and a molecular weight of 482.55 g/mol. Its IUPAC name is 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide |
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| PubChem CID | 161312581 |
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| Molecular Formula | C27H29F3N4O |
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| Molecular Weight | 482.55 g/mol |
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| Exact Mass | 482.23 |
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| IUPAC Name | 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide |
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| SMILES | CCC(C)c1ccc(Cc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1 |
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| InChI | InChI=1S/C27H29F3N4O/c1-3-17(2)22-10-8-18(15-32-22)14-24-33-16-21(27(28,29)30)23(34-24)11-9-19-6-4-5-7-20(19)26(12-13-26)25(31)35/h4-8,10,15-17H,3,9,11-14H2,1-2H3,(H2,31,35) |
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| InChIKey | VJBVJPSNFPDVAN-UHFFFAOYSA-N |
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| XLogP | 5.30 |
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| TPSA | 81.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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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 | 482.55 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (CID 161312581) is 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is CCC(C)c1ccc(Cc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1.
What is the InChIKey of 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is VJBVJPSNFPDVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O/c1-3-17(2)22-10-8-18(15-32-22)14-24-33-16-21(27(28,29)30)23(34-24)11-9-19-6-4-5-7-20(19)26(12-13-26)25(31)35/h4-8,10,15-17H,3,9,11-14H2,1-2H3,(H2,31,35).
What are the key properties of 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 482.55 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 161312581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).