4-[4-(5-fluoro-2-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one

C21H21F4NO2 — CID 143116240

IUPAC4-[4-(5-fluoro-2-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one
SMILESCc1ccc(F)cc1C(C)(C)CC(Cn1ccc(=O)c2occc21)C(F)(F)F
InChIInChI=1S/C21H21F4NO2/c1-13-4-5-15(22)10-16(13)20(2,3)11-14(21(23,24)25)12-26-8-6-18(27)19-17(26)7-9-28-19/h4-10,14H,11-12H2,1-3H3
InChIKeyCDXCBINCVWAKKI-UHFFFAOYSA-N
MW395.40 g/mol
LogP5.59
Rot. Bonds5

About 4-[4-(5-fluoro-2-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one

4-[4-(5-fluoro-2-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one (PubChem CID 143116240) has the molecular formula C21H21F4NO2 and a molecular weight of 395.40 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one.

Molecular Properties

Compound Name4-[4-(5-fluoro-2-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one
PubChem CID143116240
Molecular FormulaC21H21F4NO2
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Name4-[4-(5-fluoro-2-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one
SMILESCc1ccc(F)cc1C(C)(C)CC(Cn1ccc(=O)c2occc21)C(F)(F)F
InChIInChI=1S/C21H21F4NO2/c1-13-4-5-15(22)10-16(13)20(2,3)11-14(21(23,24)25)12-26-8-6-18(27)19-17(26)7-9-28-19/h4-10,14H,11-12H2,1-3H3
InChIKeyCDXCBINCVWAKKI-UHFFFAOYSA-N
XLogP5.59
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.40
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-2-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one?
The IUPAC name of 4-[4-(5-fluoro-2-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one (CID 143116240) is 4-[4-(5-fluoro-2-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one.
What is the SMILES notation for 4-[4-(5-fluoro-2-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one?
The canonical SMILES for 4-[4-(5-fluoro-2-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one is Cc1ccc(F)cc1C(C)(C)CC(Cn1ccc(=O)c2occc21)C(F)(F)F.
What is the InChIKey of 4-[4-(5-fluoro-2-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one?
The InChIKey is CDXCBINCVWAKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO2/c1-13-4-5-15(22)10-16(13)20(2,3)11-14(21(23,24)25)12-26-8-6-18(27)19-17(26)7-9-28-19/h4-10,14H,11-12H2,1-3H3.
What are the key properties of 4-[4-(5-fluoro-2-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one?
4-[4-(5-fluoro-2-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one has a molecular weight of 395.40 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-2-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one is sourced from PubChem (CID 143116240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).