1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid

C26H27F2NO4 — CID 156877351

IUPAC1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C3CC(CF)(C(=O)O)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C26H27F2NO4/c1-15-10-18(2-4-21(15)28)29-22-5-3-19(30)11-20(22)23(24(29)16-6-8-33-9-7-16)17-12-26(13-17,14-27)25(31)32/h2-5,10-11,16-17,30H,6-9,12-14H2,1H3,(H,31,32)
InChIKeyYTRFIFKXASMRNJ-UHFFFAOYSA-N
MW455.50 g/mol
LogP5.60
Rot. Bonds5

About 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid

1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid (PubChem CID 156877351) has the molecular formula C26H27F2NO4 and a molecular weight of 455.50 g/mol. Its IUPAC name is 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid
PubChem CID156877351
Molecular FormulaC26H27F2NO4
Molecular Weight455.50 g/mol
Exact Mass455.19
IUPAC Name1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C3CC(CF)(C(=O)O)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C26H27F2NO4/c1-15-10-18(2-4-21(15)28)29-22-5-3-19(30)11-20(22)23(24(29)16-6-8-33-9-7-16)17-12-26(13-17,14-27)25(31)32/h2-5,10-11,16-17,30H,6-9,12-14H2,1H3,(H,31,32)
InChIKeyYTRFIFKXASMRNJ-UHFFFAOYSA-N
XLogP5.60
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid (CID 156877351) is 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid is Cc1cc(-n2c(C3CCOCC3)c(C3CC(CF)(C(=O)O)C3)c3cc(O)ccc32)ccc1F.
What is the InChIKey of 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid?
The InChIKey is YTRFIFKXASMRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO4/c1-15-10-18(2-4-21(15)28)29-22-5-3-19(30)11-20(22)23(24(29)16-6-8-33-9-7-16)17-12-26(13-17,14-27)25(31)32/h2-5,10-11,16-17,30H,6-9,12-14H2,1H3,(H,31,32).
What are the key properties of 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid?
1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid has a molecular weight of 455.50 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156877351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).