About [4-[3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
[4-[3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (PubChem CID 11467609) has the molecular formula C37H33F3N2O3
and a molecular weight of 610.68 g/mol. Its IUPAC name is [4-[3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [4-[3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone |
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| PubChem CID | 11467609 |
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| Molecular Formula | C37H33F3N2O3 |
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| Molecular Weight | 610.68 g/mol |
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| Exact Mass | 610.24 |
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| IUPAC Name | [4-[3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone |
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| SMILES | COCC1CCCN1Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1 |
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| InChI | InChI=1S/C37H33F3N2O3/c1-44-24-29-11-7-19-42(29)22-25-15-17-26(18-16-25)23-45-30-12-5-10-28(20-30)34-31-13-6-14-33(37(38,39)40)35(31)41-21-32(34)36(43)27-8-3-2-4-9-27/h2-6,8-10,12-18,20-21,29H,7,11,19,22-24H2,1H3 |
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| InChIKey | FELIKLCXEDKTPH-UHFFFAOYSA-N |
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| XLogP | 8.34 |
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| TPSA | 51.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 610.68 |
| LogP ≤ 5 | 8.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The IUPAC name of [4-[3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (CID 11467609) is [4-[3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The canonical SMILES for [4-[3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is COCC1CCCN1Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of [4-[3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The InChIKey is FELIKLCXEDKTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F3N2O3/c1-44-24-29-11-7-19-42(29)22-25-15-17-26(18-16-25)23-45-30-12-5-10-28(20-30)34-31-13-6-14-33(37(38,39)40)35(31)41-21-32(34)36(43)27-8-3-2-4-9-27/h2-6,8-10,12-18,20-21,29H,7,11,19,22-24H2,1H3.
What are the key properties of [4-[3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
[4-[3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone has a molecular weight of 610.68 g/mol, XLogP of 8.34, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is sourced from PubChem (CID 11467609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).