1-(5-chloro-2-pyridinyl)-2-(4-fluoro-3-propan-2-ylphenyl)ethanone;ethane;2-(4-fluoro-3-methylphenyl)-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-methylphenyl)-1-(5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-fluoro-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-methyl-2-pyridinyl)ethanone
C83H87ClF7N5O5 — CID 161392862
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(5-chloro-2-pyridinyl)-2-(4-fluoro-3-propan-2-ylphenyl)ethanone;ethane;2-(4-fluoro-3-methylphenyl)-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-methylphenyl)-1-(5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-fluoro-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-methyl-2-pyridinyl)ethanone
SMILESCC.CC.CC(C)c1cc(CC(=O)c2ccc(Cl)cn2)ccc1F.CC(C)c1cc(CC(=O)c2ccc(F)cn2)ccc1F.Cc1ccc(C(=O)Cc2ccc(F)c(C(C)C)c2)nc1.Cc1ccc(C(=O)Cc2ccc(F)c(C)c2)nc1.Cc1cnc(C(=O)Cc2ccc(F)c(C)c2)c(F)c1
InChIInChI=1S/C17H18FNO.C16H15ClFNO.C16H15F2NO.C15H13F2NO.C15H14FNO.2C2H6/c1-11(2)14-8-13(5-6-15(14)18)9-17(20)16-7-4-12(3)10-19-16;2*1-10(2)13-7-11(3-5-14(13)18)8-16(20)15-6-4-12(17)9-19-15;1-9-5-13(17)15(18-8-9)14(19)7-11-3-4-12(16)10(2)6-11;1-10-3-6-14(17-9-10)15(18)8-12-4-5-13(16)11(2)7-12;2*1-2/h4-8,10-11H,9H2,1-3H3;2*3-7,9-10H,8H2,1-2H3;3-6,8H,7H2,1-2H3;3-7,9H,8H2,1-2H3;2*1-2H3
InChIKeyVTFIUHHPZFYSJP-UHFFFAOYSA-N
MW1403.08 g/mol
LogP21.13
Rot. Bonds18
About 1-(5-chloro-2-pyridinyl)-2-(4-fluoro-3-propan-2-ylphenyl)ethanone;ethane;2-(4-fluoro-3-methylphenyl)-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-methylphenyl)-1-(5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-fluoro-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-methyl-2-pyridinyl)ethanone
1-(5-chloro-2-pyridinyl)-2-(4-fluoro-3-propan-2-ylphenyl)ethanone;ethane;2-(4-fluoro-3-methylphenyl)-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-methylphenyl)-1-(5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-fluoro-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-methyl-2-pyridinyl)ethanone (PubChem CID 161392862) has the molecular formula C83H87ClF7N5O5 and a molecular weight of 1403.08 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-2-(4-fluoro-3-propan-2-ylphenyl)ethanone;ethane;2-(4-fluoro-3-methylphenyl)-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-methylphenyl)-1-(5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-fluoro-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-methyl-2-pyridinyl)ethanone.
Molecular Properties
| Compound Name | 1-(5-chloro-2-pyridinyl)-2-(4-fluoro-3-propan-2-ylphenyl)ethanone;ethane;2-(4-fluoro-3-methylphenyl)-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-methylphenyl)-1-(5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-fluoro-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-methyl-2-pyridinyl)ethanone |
|---|---|
| PubChem CID | 161392862 |
| Molecular Formula | C83H87ClF7N5O5 |
| Molecular Weight | 1403.08 g/mol |
| Exact Mass | 1401.63 |
| IUPAC Name | 1-(5-chloro-2-pyridinyl)-2-(4-fluoro-3-propan-2-ylphenyl)ethanone;ethane;2-(4-fluoro-3-methylphenyl)-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-methylphenyl)-1-(5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-fluoro-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-methyl-2-pyridinyl)ethanone |
| SMILES | CC.CC.CC(C)c1cc(CC(=O)c2ccc(Cl)cn2)ccc1F.CC(C)c1cc(CC(=O)c2ccc(F)cn2)ccc1F.Cc1ccc(C(=O)Cc2ccc(F)c(C(C)C)c2)nc1.Cc1ccc(C(=O)Cc2ccc(F)c(C)c2)nc1.Cc1cnc(C(=O)Cc2ccc(F)c(C)c2)c(F)c1 |
| InChI | InChI=1S/C17H18FNO.C16H15ClFNO.C16H15F2NO.C15H13F2NO.C15H14FNO.2C2H6/c1-11(2)14-8-13(5-6-15(14)18)9-17(20)16-7-4-12(3)10-19-16;2*1-10(2)13-7-11(3-5-14(13)18)8-16(20)15-6-4-12(17)9-19-15;1-9-5-13(17)15(18-8-9)14(19)7-11-3-4-12(16)10(2)6-11;1-10-3-6-14(17-9-10)15(18)8-12-4-5-13(16)11(2)7-12;2*1-2/h4-8,10-11H,9H2,1-3H3;2*3-7,9-10H,8H2,1-2H3;3-6,8H,7H2,1-2H3;3-7,9H,8H2,1-2H3;2*1-2H3 |
| InChIKey | VTFIUHHPZFYSJP-UHFFFAOYSA-N |
| XLogP | 21.13 |
| TPSA | 149.80 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 101 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1403.08 |
| LogP ≤ 5 | 21.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-2-(4-fluoro-3-propan-2-ylphenyl)ethanone;ethane;2-(4-fluoro-3-methylphenyl)-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-methylphenyl)-1-(5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-fluoro-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-methyl-2-pyridinyl)ethanone?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-2-(4-fluoro-3-propan-2-ylphenyl)ethanone;ethane;2-(4-fluoro-3-methylphenyl)-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-methylphenyl)-1-(5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-fluoro-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-methyl-2-pyridinyl)ethanone (CID 161392862) is 1-(5-chloro-2-pyridinyl)-2-(4-fluoro-3-propan-2-ylphenyl)ethanone;ethane;2-(4-fluoro-3-methylphenyl)-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-methylphenyl)-1-(5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-fluoro-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-2-(4-fluoro-3-propan-2-ylphenyl)ethanone;ethane;2-(4-fluoro-3-methylphenyl)-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-methylphenyl)-1-(5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-fluoro-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-methyl-2-pyridinyl)ethanone?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-2-(4-fluoro-3-propan-2-ylphenyl)ethanone;ethane;2-(4-fluoro-3-methylphenyl)-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-methylphenyl)-1-(5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-fluoro-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-methyl-2-pyridinyl)ethanone is CC.CC.CC(C)c1cc(CC(=O)c2ccc(Cl)cn2)ccc1F.CC(C)c1cc(CC(=O)c2ccc(F)cn2)ccc1F.Cc1ccc(C(=O)Cc2ccc(F)c(C(C)C)c2)nc1.Cc1ccc(C(=O)Cc2ccc(F)c(C)c2)nc1.Cc1cnc(C(=O)Cc2ccc(F)c(C)c2)c(F)c1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-2-(4-fluoro-3-propan-2-ylphenyl)ethanone;ethane;2-(4-fluoro-3-methylphenyl)-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-methylphenyl)-1-(5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-fluoro-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-methyl-2-pyridinyl)ethanone?
The InChIKey is VTFIUHHPZFYSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO.C16H15ClFNO.C16H15F2NO.C15H13F2NO.C15H14FNO.2C2H6/c1-11(2)14-8-13(5-6-15(14)18)9-17(20)16-7-4-12(3)10-19-16;2*1-10(2)13-7-11(3-5-14(13)18)8-16(20)15-6-4-12(17)9-19-15;1-9-5-13(17)15(18-8-9)14(19)7-11-3-4-12(16)10(2)6-11;1-10-3-6-14(17-9-10)15(18)8-12-4-5-13(16)11(2)7-12;2*1-2/h4-8,10-11H,9H2,1-3H3;2*3-7,9-10H,8H2,1-2H3;3-6,8H,7H2,1-2H3;3-7,9H,8H2,1-2H3;2*1-2H3.
What are the key properties of 1-(5-chloro-2-pyridinyl)-2-(4-fluoro-3-propan-2-ylphenyl)ethanone;ethane;2-(4-fluoro-3-methylphenyl)-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-methylphenyl)-1-(5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-fluoro-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-methyl-2-pyridinyl)ethanone?
1-(5-chloro-2-pyridinyl)-2-(4-fluoro-3-propan-2-ylphenyl)ethanone;ethane;2-(4-fluoro-3-methylphenyl)-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-methylphenyl)-1-(5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-fluoro-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-methyl-2-pyridinyl)ethanone has a molecular weight of 1403.08 g/mol, XLogP of 21.13, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-2-(4-fluoro-3-propan-2-ylphenyl)ethanone;ethane;2-(4-fluoro-3-methylphenyl)-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-methylphenyl)-1-(5-methyl-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-fluoro-2-pyridinyl)ethanone;2-(4-fluoro-3-propan-2-ylphenyl)-1-(5-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 161392862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161392862 — identifiers, structure, computed properties (public domain)
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