2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid

C25H22F3NO4 — CID 91312741

IUPAC2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
SMILESCC(C)Oc1cc(CC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22F3NO4/c1-15(2)33-22-13-16(14-23(30)31)7-12-21(22)29-24(32)20-6-4-3-5-19(20)17-8-10-18(11-9-17)25(26,27)28/h3-13,15H,14H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyUMEFKTUNZQCRQJ-UHFFFAOYSA-N
MW457.45 g/mol
LogP6.04
Rot. Bonds7

About 2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid

2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid (PubChem CID 91312741) has the molecular formula C25H22F3NO4 and a molecular weight of 457.45 g/mol. Its IUPAC name is 2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
PubChem CID91312741
Molecular FormulaC25H22F3NO4
Molecular Weight457.45 g/mol
Exact Mass457.15
IUPAC Name2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
SMILESCC(C)Oc1cc(CC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22F3NO4/c1-15(2)33-22-13-16(14-23(30)31)7-12-21(22)29-24(32)20-6-4-3-5-19(20)17-8-10-18(11-9-17)25(26,27)28/h3-13,15H,14H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyUMEFKTUNZQCRQJ-UHFFFAOYSA-N
XLogP6.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 23130330
2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 90719564
2-[[2-[3-acetyloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
CID 23130236
2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 90737113
2-[3-hydroxy-4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid
CID 174513483
2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
CID 150510670
diethyl 2-[[2-[3-ethoxycarbonyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-ethoxycarbonyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 157150178
ethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-3-methylbutanoate
CID 70884998
diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate
CID 157104931
N-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 2121231
diethyl 2-[[2-[3-[dimethylamino(hydroxy)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
CID 142276980
2-[4-(trifluoromethyl)phenyl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 29176493

Frequently Asked Questions

What is the IUPAC name of 2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid (CID 91312741) is 2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid is CC(C)Oc1cc(CC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid?
The InChIKey is UMEFKTUNZQCRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO4/c1-15(2)33-22-13-16(14-23(30)31)7-12-21(22)29-24(32)20-6-4-3-5-19(20)17-8-10-18(11-9-17)25(26,27)28/h3-13,15H,14H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid?
2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid has a molecular weight of 457.45 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 91312741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).