2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid

C27H26F3NO4 — CID 11605483

IUPAC2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid
SMILESCc1cc(C(C)C(=O)Nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H26F3NO4/c1-16-15-20(9-14-23(16)35-26(3,4)25(33)34)17(2)24(32)31-22-12-7-19(8-13-22)18-5-10-21(11-6-18)27(28,29)30/h5-15,17H,1-4H3,(H,31,32)(H,33,34)
InChIKeyFXHLCYRTUDZVNP-UHFFFAOYSA-N
MW485.50 g/mol
LogP6.67
Rot. Bonds7

About 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid (PubChem CID 11605483) has the molecular formula C27H26F3NO4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid
PubChem CID11605483
Molecular FormulaC27H26F3NO4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid
SMILESCc1cc(C(C)C(=O)Nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H26F3NO4/c1-16-15-20(9-14-23(16)35-26(3,4)25(33)34)17(2)24(32)31-22-12-7-19(8-13-22)18-5-10-21(11-6-18)27(28,29)30/h5-15,17H,1-4H3,(H,31,32)(H,33,34)
InChIKeyFXHLCYRTUDZVNP-UHFFFAOYSA-N
XLogP6.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11598947
2-methyl-2-[2-methyl-4-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid
CID 11569620
(2R)-2-(2,4-dimethylphenoxy)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 40769007
ethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate
CID 69347184
2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid
CID 11677717
2-methyl-2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-yloxy]phenoxy]propanoic acid
CID 10278247
2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid
CID 90906710
2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid
CID 69141852
2-methyl-2-[2-methyl-4-[(1R)-1-[3-methyl-6-[4-(trifluoromethyl)phenyl]-4H-thiopyran-2-yl]ethoxy]phenoxy]propanoic acid
CID 162578422
2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11497558
(2-methyl-5-propan-2-ylphenyl) N-[4-(trifluoromethyl)phenyl]carbamate
CID 134150498
2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid
CID 69346249

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid (CID 11605483) is 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid is Cc1cc(C(C)C(=O)Nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid?
The InChIKey is FXHLCYRTUDZVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO4/c1-16-15-20(9-14-23(16)35-26(3,4)25(33)34)17(2)24(32)31-22-12-7-19(8-13-22)18-5-10-21(11-6-18)27(28,29)30/h5-15,17H,1-4H3,(H,31,32)(H,33,34).
What are the key properties of 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid has a molecular weight of 485.50 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid is sourced from PubChem (CID 11605483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).