4'-[2-fluoro-5-(trifluoromethyl)phenoxy]-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid

C21H17F4NO4 — CID 155337948

IUPAC4'-[2-fluoro-5-(trifluoromethyl)phenoxy]-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1(CCC(Oc3cc(C(F)(F)F)ccc3F)CC1)C(=O)N2
InChIInChI=1S/C21H17F4NO4/c22-15-3-2-12(21(23,24)25)10-17(15)30-13-5-7-20(8-6-13)14-9-11(18(27)28)1-4-16(14)26-19(20)29/h1-4,9-10,13H,5-8H2,(H,26,29)(H,27,28)
InChIKeySYRYZEMEVNBTOR-UHFFFAOYSA-N
MW423.36 g/mol
LogP4.75
Rot. Bonds3

About 4'-[2-fluoro-5-(trifluoromethyl)phenoxy]-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid

4'-[2-fluoro-5-(trifluoromethyl)phenoxy]-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid (PubChem CID 155337948) has the molecular formula C21H17F4NO4 and a molecular weight of 423.36 g/mol. Its IUPAC name is 4'-[2-fluoro-5-(trifluoromethyl)phenoxy]-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid.

Molecular Properties

Compound Name4'-[2-fluoro-5-(trifluoromethyl)phenoxy]-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
PubChem CID155337948
Molecular FormulaC21H17F4NO4
Molecular Weight423.36 g/mol
Exact Mass423.11
IUPAC Name4'-[2-fluoro-5-(trifluoromethyl)phenoxy]-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1(CCC(Oc3cc(C(F)(F)F)ccc3F)CC1)C(=O)N2
InChIInChI=1S/C21H17F4NO4/c22-15-3-2-12(21(23,24)25)10-17(15)30-13-5-7-20(8-6-13)14-9-11(18(27)28)1-4-16(14)26-19(20)29/h1-4,9-10,13H,5-8H2,(H,26,29)(H,27,28)
InChIKeySYRYZEMEVNBTOR-UHFFFAOYSA-N
XLogP4.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4'-[2-fluoro-5-(trifluoromethyl)phenoxy]-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid?
The IUPAC name of 4'-[2-fluoro-5-(trifluoromethyl)phenoxy]-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid (CID 155337948) is 4'-[2-fluoro-5-(trifluoromethyl)phenoxy]-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid.
What is the SMILES notation for 4'-[2-fluoro-5-(trifluoromethyl)phenoxy]-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid?
The canonical SMILES for 4'-[2-fluoro-5-(trifluoromethyl)phenoxy]-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid is O=C(O)c1ccc2c(c1)C1(CCC(Oc3cc(C(F)(F)F)ccc3F)CC1)C(=O)N2.
What is the InChIKey of 4'-[2-fluoro-5-(trifluoromethyl)phenoxy]-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid?
The InChIKey is SYRYZEMEVNBTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4NO4/c22-15-3-2-12(21(23,24)25)10-17(15)30-13-5-7-20(8-6-13)14-9-11(18(27)28)1-4-16(14)26-19(20)29/h1-4,9-10,13H,5-8H2,(H,26,29)(H,27,28).
What are the key properties of 4'-[2-fluoro-5-(trifluoromethyl)phenoxy]-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid?
4'-[2-fluoro-5-(trifluoromethyl)phenoxy]-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid has a molecular weight of 423.36 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[2-fluoro-5-(trifluoromethyl)phenoxy]-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid is sourced from PubChem (CID 155337948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).