(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione

C27H25F4NO6 — CID 158123366

About (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione

(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione (PubChem CID 158123366) has the molecular formula C27H25F4NO6 and a molecular weight of 535.49 g/mol. Its IUPAC name is (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
• PubChem CID: 158123366
• Molecular Formula: C27H25F4NO6
• Molecular Weight: 535.49 g/mol
• Exact Mass: 535.16
• IUPAC Name: (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
• SMILES: COc1cc(C(=O)C[C@H](C)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO
• InChI: InChI=1S/C27H25F4NO6/c1-15(12-21(34)16-5-8-22(38-11-10-33)24(14-16)37-3)26(35)20-7-9-23(36-2)25(32-20)17-4-6-19(28)18(13-17)27(29,30)31/h4-9,13-15,33H,10-12H2,1-3H3/t15-/m0/s1
• InChIKey: QPHLJHRZXXWQHC-HNNXBMFYSA-N
• XLogP: 5.39
• TPSA: 94.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione?

The IUPAC name of (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione (CID 158123366) is (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione.

What is the SMILES notation for (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione?

The canonical SMILES for (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione is COc1cc(C(=O)C[C@H](C)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO.

What is the InChIKey of (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione?

The InChIKey is QPHLJHRZXXWQHC-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H25F4NO6/c1-15(12-21(34)16-5-8-22(38-11-10-33)24(14-16)37-3)26(35)20-7-9-23(36-2)25(32-20)17-4-6-19(28)18(13-17)27(29,30)31/h4-9,13-15,33H,10-12H2,1-3H3/t15-/m0/s1.

What are the key properties of (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione?

(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione has a molecular weight of 535.49 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione is sourced from PubChem (CID 158123366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).