About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-(2-phenylmethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-(2-phenylmethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (PubChem CID 86626864) has the molecular formula C38H31F9N4O2
and a molecular weight of 746.67 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-(2-phenylmethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.
Molecular Properties
| Compound Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-(2-phenylmethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine |
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| PubChem CID | 86626864 |
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| Molecular Formula | C38H31F9N4O2 |
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| Molecular Weight | 746.67 g/mol |
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| Exact Mass | 746.23 |
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| IUPAC Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-(2-phenylmethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine |
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| SMILES | FC(F)(F)c1cc(CN(Cc2cc(C(F)(F)F)ccc2-c2ccccc2OCc2ccccc2)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C38H31F9N4O2/c39-36(40,41)28-10-11-32(33-8-4-5-9-34(33)53-24-25-6-2-1-3-7-25)27(18-28)23-51(35-48-20-31(21-49-35)50-12-14-52-15-13-50)22-26-16-29(37(42,43)44)19-30(17-26)38(45,46)47/h1-11,16-21H,12-15,22-24H2 |
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| InChIKey | YWMIWCMNCQGNCX-UHFFFAOYSA-N |
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| XLogP | 9.82 |
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| TPSA | 50.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 746.67 |
| LogP ≤ 5 | 9.82 |
| 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]-5-morpholin-4-yl-N-[[2-(2-phenylmethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-(2-phenylmethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (CID 86626864) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-(2-phenylmethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-(2-phenylmethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-(2-phenylmethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is FC(F)(F)c1cc(CN(Cc2cc(C(F)(F)F)ccc2-c2ccccc2OCc2ccccc2)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-(2-phenylmethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The InChIKey is YWMIWCMNCQGNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31F9N4O2/c39-36(40,41)28-10-11-32(33-8-4-5-9-34(33)53-24-25-6-2-1-3-7-25)27(18-28)23-51(35-48-20-31(21-49-35)50-12-14-52-15-13-50)22-26-16-29(37(42,43)44)19-30(17-26)38(45,46)47/h1-11,16-21H,12-15,22-24H2.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-(2-phenylmethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-(2-phenylmethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 746.67 g/mol, XLogP of 9.82, 10 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]-5-morpholin-4-yl-N-[[2-(2-phenylmethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 86626864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).