About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide (PubChem CID 11180626) has the molecular formula C26H24ClF6N5O
and a molecular weight of 571.95 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide.
Molecular Properties
| Compound Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide |
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| PubChem CID | 11180626 |
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| Molecular Formula | C26H24ClF6N5O |
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| Molecular Weight | 571.95 g/mol |
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| Exact Mass | 571.16 |
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| IUPAC Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide |
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| SMILES | CN1CCN(c2ncc(-c3ccccc3Cl)c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1 |
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| InChI | InChI=1S/C26H24ClF6N5O/c1-36-7-9-38(10-8-36)24-34-14-20(19-5-3-4-6-21(19)27)22(35-24)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 | RPANOJYUVQWJJF-UHFFFAOYSA-N |
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| XLogP | 5.86 |
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| TPSA | 52.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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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 | 571.95 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide (CID 11180626) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide is CN1CCN(c2ncc(-c3ccccc3Cl)c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide?
The InChIKey is RPANOJYUVQWJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF6N5O/c1-36-7-9-38(10-8-36)24-34-14-20(19-5-3-4-6-21(19)27)22(35-24)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]-5-(2-chlorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide has a molecular weight of 571.95 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 11180626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).