About N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 127028641) has the molecular formula C31H27F6N5O2
and a molecular weight of 615.58 g/mol. Its IUPAC name is N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
Molecular Properties
| Compound Name | N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide |
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| PubChem CID | 127028641 |
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| Molecular Formula | C31H27F6N5O2 |
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| Molecular Weight | 615.58 g/mol |
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| Exact Mass | 615.21 |
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| IUPAC Name | N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide |
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| SMILES | Cc1ccc(CN2CCCC2)cc1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1 |
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| InChI | InChI=1S/C31H27F6N5O2/c1-19-4-5-20(18-42-14-2-3-15-42)16-26(19)40-28(43)22-6-10-23(11-7-22)39-29-38-17-25(30(32,33)34)27(41-29)21-8-12-24(13-9-21)44-31(35,36)37/h4-13,16-17H,2-3,14-15,18H2,1H3,(H,40,43)(H,38,39,41) |
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| InChIKey | DJLPRTJGYZFRAF-UHFFFAOYSA-N |
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| XLogP | 7.96 |
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| TPSA | 79.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 615.58 |
| LogP ≤ 5 | 7.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 127028641) is N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is Cc1ccc(CN2CCCC2)cc1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is DJLPRTJGYZFRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F6N5O2/c1-19-4-5-20(18-42-14-2-3-15-42)16-26(19)40-28(43)22-6-10-23(11-7-22)39-29-38-17-25(30(32,33)34)27(41-29)21-8-12-24(13-9-21)44-31(35,36)37/h4-13,16-17H,2-3,14-15,18H2,1H3,(H,40,43)(H,38,39,41).
What are the key properties of N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 615.58 g/mol, XLogP of 7.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 127028641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).