2-[4-[3-(2-methylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid

C30H26F3NO3 — CID 90769056

IUPAC2-[4-[3-(2-methylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
SMILESCC(C)Cc1c(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c[nH]c1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C30H26F3NO3/c1-18(2)15-25-26(17-34-28(25)21-9-7-19(8-10-21)16-27(35)36)29(37)24-6-4-3-5-23(24)20-11-13-22(14-12-20)30(31,32)33/h3-14,17-18,34H,15-16H2,1-2H3,(H,35,36)
InChIKeyUTUGSLVYSDHEDW-UHFFFAOYSA-N
MW505.54 g/mol
LogP7.42
Rot. Bonds8

About 2-[4-[3-(2-methylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid

2-[4-[3-(2-methylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid (PubChem CID 90769056) has the molecular formula C30H26F3NO3 and a molecular weight of 505.54 g/mol. Its IUPAC name is 2-[4-[3-(2-methylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(2-methylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
PubChem CID90769056
Molecular FormulaC30H26F3NO3
Molecular Weight505.54 g/mol
Exact Mass505.19
IUPAC Name2-[4-[3-(2-methylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
SMILESCC(C)Cc1c(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c[nH]c1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C30H26F3NO3/c1-18(2)15-25-26(17-34-28(25)21-9-7-19(8-10-21)16-27(35)36)29(37)24-6-4-3-5-23(24)20-11-13-22(14-12-20)30(31,32)33/h3-14,17-18,34H,15-16H2,1-2H3,(H,35,36)
InChIKeyUTUGSLVYSDHEDW-UHFFFAOYSA-N
XLogP7.42
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[4-[3-(2-methylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
CID 91169671
2-[4-[3-(diethylcarbamoyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
CID 90952616
2-[4-[3-phenylmethoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
CID 91433763
[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate
CID 91400619
2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 91312741
2-[3-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 23130330
2,2-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 16680132
2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 90719564
2-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 171369391
2-[3-(4-tert-butylphenyl)-2-(2-methylpropyl)phenyl]-2-oxoacetic acid
CID 129047892
2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 90737113
[(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2103644

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-methylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(2-methylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid (CID 90769056) is 2-[4-[3-(2-methylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(2-methylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(2-methylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid is CC(C)Cc1c(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c[nH]c1-c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[3-(2-methylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid?
The InChIKey is UTUGSLVYSDHEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO3/c1-18(2)15-25-26(17-34-28(25)21-9-7-19(8-10-21)16-27(35)36)29(37)24-6-4-3-5-23(24)20-11-13-22(14-12-20)30(31,32)33/h3-14,17-18,34H,15-16H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[3-(2-methylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid?
2-[4-[3-(2-methylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid has a molecular weight of 505.54 g/mol, XLogP of 7.42, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-methylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid is sourced from PubChem (CID 90769056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).