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

C21H21F4NO3 — CID 11618446

IUPAC4-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2occc21)C(F)(F)F
InChIInChI=1S/C21H21F4NO3/c1-13-4-5-14(22)10-15(13)19(2,3)11-20(28,21(23,24)25)12-26-8-6-17(27)18-16(26)7-9-29-18/h4-10,28H,11-12H2,1-3H3
InChIKeyGSJCLTJNSNDFRN-UHFFFAOYSA-N
MW411.40 g/mol
LogP4.70
Rot. Bonds5

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

4-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one (PubChem CID 11618446) has the molecular formula C21H21F4NO3 and a molecular weight of 411.40 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one.

Molecular Properties

Compound Name4-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one
PubChem CID11618446
Molecular FormulaC21H21F4NO3
Molecular Weight411.40 g/mol
Exact Mass411.15
IUPAC Name4-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2occc21)C(F)(F)F
InChIInChI=1S/C21H21F4NO3/c1-13-4-5-14(22)10-15(13)19(2,3)11-20(28,21(23,24)25)12-26-8-6-17(27)18-16(26)7-9-29-18/h4-10,28H,11-12H2,1-3H3
InChIKeyGSJCLTJNSNDFRN-UHFFFAOYSA-N
XLogP4.70
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

6-[(4-Fluorophenyl)methyl]-4-methyl-2-(3-phenylprop-1-ynyl)furo[3,2-b]pyridin-7-one
CID 22320589
3-[4-[4-(5-Fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde
CID 87675448
3-[4-[4-(5-Fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperazin-1-yl]furan-2-carbaldehyde
CID 87677242
1-[2-(4-Fluorophenyl)furan-3-yl]piperidin-4-ol
CID 91285081
4-[4-(5-Fluoro-2-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one
CID 143116240
3-[Ethyl-[2-[4-(fluoromethyl)-4-hydroxycyclohexyl]ethyl]amino]-5-(trifluoromethyl)-1-benzofuran-2-carbaldehyde
CID 170094931
1-[4-(Diethylamino)furan-2-yl]-3-phenylprop-2-en-1-one
CID 141743502
4-(Diethylamino)-5-phenylfuran-2-carbaldehyde
CID 102363660

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one?
The IUPAC name of 4-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one (CID 11618446) is 4-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one.
What is the SMILES notation for 4-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one?
The canonical SMILES for 4-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one is Cc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2occc21)C(F)(F)F.
What is the InChIKey of 4-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one?
The InChIKey is GSJCLTJNSNDFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO3/c1-13-4-5-14(22)10-15(13)19(2,3)11-20(28,21(23,24)25)12-26-8-6-17(27)18-16(26)7-9-29-18/h4-10,28H,11-12H2,1-3H3.
What are the key properties of 4-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one?
4-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one has a molecular weight of 411.40 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]furo[3,2-b]pyridin-7-one is sourced from PubChem (CID 11618446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).