1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione

C27H25F4NO6 — CID 159945052

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

1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (PubChem CID 159945052) has the molecular formula C27H25F4NO6 and a molecular weight of 535.49 g/mol. Its IUPAC name is 1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
• PubChem CID: 159945052
• Molecular Formula: C27H25F4NO6
• Molecular Weight: 535.49 g/mol
• Exact Mass: 535.16
• IUPAC Name: 1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
• SMILES: COCc1ccc(C(=O)CCC(=O)c2ccc(OCCO)c(OC)c2)nc1-c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H25F4NO6/c1-36-15-18-4-7-21(32-26(18)17-3-6-20(28)19(13-17)27(29,30)31)23(35)9-8-22(34)16-5-10-24(38-12-11-33)25(14-16)37-2/h3-7,10,13-14,33H,8-9,11-12,15H2,1-2H3
• InChIKey: OBJLNJMBGLZSCQ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 94.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (CID 159945052) is 1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

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

The canonical SMILES for 1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is COCc1ccc(C(=O)CCC(=O)c2ccc(OCCO)c(OC)c2)nc1-c1ccc(F)c(C(F)(F)F)c1.

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

The InChIKey is OBJLNJMBGLZSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4NO6/c1-36-15-18-4-7-21(32-26(18)17-3-6-20(28)19(13-17)27(29,30)31)23(35)9-8-22(34)16-5-10-24(38-12-11-33)25(14-16)37-2/h3-7,10,13-14,33H,8-9,11-12,15H2,1-2H3.

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

1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione has a molecular weight of 535.49 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is sourced from PubChem (CID 159945052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).