About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (PubChem CID 91604342) has the molecular formula C26H24F7N5O2
and a molecular weight of 571.50 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide |
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| PubChem CID | 91604342 |
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| Molecular Formula | C26H24F7N5O2 |
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| Molecular Weight | 571.50 g/mol |
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| Exact Mass | 571.18 |
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| IUPAC Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide |
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| SMILES | CN1CCN(c2ncc(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(Oc3ccc(F)cc3)n2)CC1 |
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| InChI | InChI=1S/C26H24F7N5O2/c1-36-7-9-38(10-8-36)24-34-14-21(22(35-24)40-20-5-3-19(27)4-6-20)23(39)37(2)15-16-11-17(25(28,29)30)13-18(12-16)26(31,32)33/h3-6,11-14H,7-10,15H2,1-2H3 |
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| InChIKey | OTYSRSXAEAYNJA-UHFFFAOYSA-N |
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| XLogP | 5.47 |
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| TPSA | 61.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.50 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (CID 91604342) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is CN1CCN(c2ncc(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(Oc3ccc(F)cc3)n2)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is OTYSRSXAEAYNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F7N5O2/c1-36-7-9-38(10-8-36)24-34-14-21(22(35-24)40-20-5-3-19(27)4-6-20)23(39)37(2)15-16-11-17(25(28,29)30)13-18(12-16)26(31,32)33/h3-6,11-14H,7-10,15H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 571.50 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 91604342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).