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

C26H25F4NO4 — CID 156877367

IUPAC3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C3CC(C(=O)O)(C(F)(F)F)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C26H25F4NO4/c1-14-10-17(2-4-20(14)27)31-21-5-3-18(32)11-19(21)22(23(31)15-6-8-35-9-7-15)16-12-25(13-16,24(33)34)26(28,29)30/h2-5,10-11,15-16,32H,6-9,12-13H2,1H3,(H,33,34)
InChIKeyFTYDDQGUGNZLDC-UHFFFAOYSA-N
MW491.48 g/mol
LogP6.19
Rot. Bonds4

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

3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid (PubChem CID 156877367) has the molecular formula C26H25F4NO4 and a molecular weight of 491.48 g/mol. Its IUPAC name is 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid
PubChem CID156877367
Molecular FormulaC26H25F4NO4
Molecular Weight491.48 g/mol
Exact Mass491.17
IUPAC Name3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C3CC(C(=O)O)(C(F)(F)F)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C26H25F4NO4/c1-14-10-17(2-4-20(14)27)31-21-5-3-18(32)11-19(21)22(23(31)15-6-8-35-9-7-15)16-12-25(13-16,24(33)34)26(28,29)30/h2-5,10-11,15-16,32H,6-9,12-13H2,1H3,(H,33,34)
InChIKeyFTYDDQGUGNZLDC-UHFFFAOYSA-N
XLogP6.19
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid (CID 156877367) is 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid is Cc1cc(-n2c(C3CCOCC3)c(C3CC(C(=O)O)(C(F)(F)F)C3)c3cc(O)ccc32)ccc1F.
What is the InChIKey of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid?
The InChIKey is FTYDDQGUGNZLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4NO4/c1-14-10-17(2-4-20(14)27)31-21-5-3-18(32)11-19(21)22(23(31)15-6-8-35-9-7-15)16-12-25(13-16,24(33)34)26(28,29)30/h2-5,10-11,15-16,32H,6-9,12-13H2,1H3,(H,33,34).
What are the key properties of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid?
3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid has a molecular weight of 491.48 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156877367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).