About 4-[4-[(3-chlorophenyl)methoxy]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
4-[4-[(3-chlorophenyl)methoxy]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide (PubChem CID 130297661) has the molecular formula C25H25ClF3N5O2S
and a molecular weight of 552.02 g/mol. Its IUPAC name is 4-[4-[(3-chlorophenyl)methoxy]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | 4-[4-[(3-chlorophenyl)methoxy]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide |
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| PubChem CID | 130297661 |
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| Molecular Formula | C25H25ClF3N5O2S |
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| Molecular Weight | 552.02 g/mol |
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| Exact Mass | 551.14 |
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| IUPAC Name | 4-[4-[(3-chlorophenyl)methoxy]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide |
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| SMILES | CN(C)[C@@H]1CCN(c2ncc(Sc3ccc(C(N)=O)c(C(F)(F)F)c3)c(OCc3cccc(Cl)c3)n2)C1 |
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| InChI | InChI=1S/C25H25ClF3N5O2S/c1-33(2)17-8-9-34(13-17)24-31-12-21(23(32-24)36-14-15-4-3-5-16(26)10-15)37-18-6-7-19(22(30)35)20(11-18)25(27,28)29/h3-7,10-12,17H,8-9,13-14H2,1-2H3,(H2,30,35)/t17-/m1/s1 |
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| InChIKey | PIYFHBHJARFSNI-QGZVFWFLSA-N |
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| XLogP | 5.12 |
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| TPSA | 84.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.02 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[(3-chlorophenyl)methoxy]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[4-[(3-chlorophenyl)methoxy]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide (CID 130297661) is 4-[4-[(3-chlorophenyl)methoxy]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[4-[(3-chlorophenyl)methoxy]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[4-[(3-chlorophenyl)methoxy]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide is CN(C)[C@@H]1CCN(c2ncc(Sc3ccc(C(N)=O)c(C(F)(F)F)c3)c(OCc3cccc(Cl)c3)n2)C1.
What is the InChIKey of 4-[4-[(3-chlorophenyl)methoxy]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The InChIKey is PIYFHBHJARFSNI-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25ClF3N5O2S/c1-33(2)17-8-9-34(13-17)24-31-12-21(23(32-24)36-14-15-4-3-5-16(26)10-15)37-18-6-7-19(22(30)35)20(11-18)25(27,28)29/h3-7,10-12,17H,8-9,13-14H2,1-2H3,(H2,30,35)/t17-/m1/s1.
What are the key properties of 4-[4-[(3-chlorophenyl)methoxy]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
4-[4-[(3-chlorophenyl)methoxy]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide has a molecular weight of 552.02 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-chlorophenyl)methoxy]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130297661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).