About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(2-morpholin-4-ylethoxy)pyrimidine-5-carboxamide
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(2-morpholin-4-ylethoxy)pyrimidine-5-carboxamide (PubChem CID 10210765) has the molecular formula C28H28F6N4O4
and a molecular weight of 598.54 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(2-morpholin-4-ylethoxy)pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(2-morpholin-4-ylethoxy)pyrimidine-5-carboxamide |
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| PubChem CID | 10210765 |
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| Molecular Formula | C28H28F6N4O4 |
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| Molecular Weight | 598.54 g/mol |
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| Exact Mass | 598.20 |
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| IUPAC Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(2-morpholin-4-ylethoxy)pyrimidine-5-carboxamide |
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| SMILES | Cc1ccccc1Oc1nc(OCCN2CCOCC2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C28H28F6N4O4/c1-18-5-3-4-6-23(18)42-24-22(16-35-26(36-24)41-12-9-38-7-10-40-11-8-38)25(39)37(2)17-19-13-20(27(29,30)31)15-21(14-19)28(32,33)34/h3-6,13-16H,7-12,17H2,1-2H3 |
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| InChIKey | RNOXNNLXVDSJIM-UHFFFAOYSA-N |
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| XLogP | 5.60 |
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| TPSA | 77.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.54 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(2-morpholin-4-ylethoxy)pyrimidine-5-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(2-morpholin-4-ylethoxy)pyrimidine-5-carboxamide (CID 10210765) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(2-morpholin-4-ylethoxy)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(2-morpholin-4-ylethoxy)pyrimidine-5-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(2-morpholin-4-ylethoxy)pyrimidine-5-carboxamide is Cc1ccccc1Oc1nc(OCCN2CCOCC2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(2-morpholin-4-ylethoxy)pyrimidine-5-carboxamide?
The InChIKey is RNOXNNLXVDSJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N4O4/c1-18-5-3-4-6-23(18)42-24-22(16-35-26(36-24)41-12-9-38-7-10-40-11-8-38)25(39)37(2)17-19-13-20(27(29,30)31)15-21(14-19)28(32,33)34/h3-6,13-16H,7-12,17H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(2-morpholin-4-ylethoxy)pyrimidine-5-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(2-morpholin-4-ylethoxy)pyrimidine-5-carboxamide has a molecular weight of 598.54 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(2-morpholin-4-ylethoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 10210765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).