3-[1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid

C25H22ClF4NO3 — CID 156877293

IUPAC3-[1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CC(c2c(C3CCOCC3)n(-c3ccc(F)c(Cl)c3)c3ccccc23)C1
InChIInChI=1S/C25H22ClF4NO3/c26-18-11-16(5-6-19(18)27)31-20-4-2-1-3-17(20)21(22(31)14-7-9-34-10-8-14)15-12-24(13-15,23(32)33)25(28,29)30/h1-6,11,14-15H,7-10,12-13H2,(H,32,33)
InChIKeyWHHWNEKSLPISBQ-UHFFFAOYSA-N
MW495.90 g/mol
LogP6.83
Rot. Bonds4

About 3-[1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid

3-[1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid (PubChem CID 156877293) has the molecular formula C25H22ClF4NO3 and a molecular weight of 495.90 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid
PubChem CID156877293
Molecular FormulaC25H22ClF4NO3
Molecular Weight495.90 g/mol
Exact Mass495.12
IUPAC Name3-[1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CC(c2c(C3CCOCC3)n(-c3ccc(F)c(Cl)c3)c3ccccc23)C1
InChIInChI=1S/C25H22ClF4NO3/c26-18-11-16(5-6-19(18)27)31-20-4-2-1-3-17(20)21(22(31)14-7-9-34-10-8-14)15-12-24(13-15,23(32)33)25(28,29)30/h1-6,11,14-15H,7-10,12-13H2,(H,32,33)
InChIKeyWHHWNEKSLPISBQ-UHFFFAOYSA-N
XLogP6.83
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.90
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
CID 156877215
3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
CID 156877256
3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid
CID 156877143
bis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
CID 162198492
dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate
CID 156877477
4-[5-fluoro-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid
CID 156878993
methyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate
CID 156878985
(2S)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolane-2-carboxylic acid
CID 166782710
3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
CID 166782594
4-[5-hydroxy-2-(oxan-4-yl)-1-phenylindol-3-yl]cyclohexane-1-carboxylic acid
CID 156877604
3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156879244
3-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclobutane-1-carboxylic acid
CID 168754934

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid (CID 156877293) is 3-[1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid is O=C(O)C1(C(F)(F)F)CC(c2c(C3CCOCC3)n(-c3ccc(F)c(Cl)c3)c3ccccc23)C1.
What is the InChIKey of 3-[1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid?
The InChIKey is WHHWNEKSLPISBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4NO3/c26-18-11-16(5-6-19(18)27)31-20-4-2-1-3-17(20)21(22(31)14-7-9-34-10-8-14)15-12-24(13-15,23(32)33)25(28,29)30/h1-6,11,14-15H,7-10,12-13H2,(H,32,33).
What are the key properties of 3-[1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid?
3-[1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid has a molecular weight of 495.90 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156877293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).