2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid

C28H28F3NO4 — CID 11677717

IUPAC2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid
SMILESCc1cc(CC(C)NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C28H28F3NO4/c1-17-14-19(8-13-24(17)36-27(3,4)26(34)35)15-18(2)32-25(33)21-11-9-20(10-12-21)22-6-5-7-23(16-22)28(29,30)31/h5-14,16,18H,15H2,1-4H3,(H,32,33)(H,34,35)
InChIKeyJNQQVLJKLZKXNO-UHFFFAOYSA-N
MW499.53 g/mol
LogP6.28
Rot. Bonds8

About 2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid (PubChem CID 11677717) has the molecular formula C28H28F3NO4 and a molecular weight of 499.53 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid
PubChem CID11677717
Molecular FormulaC28H28F3NO4
Molecular Weight499.53 g/mol
Exact Mass499.20
IUPAC Name2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid
SMILESCc1cc(CC(C)NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C28H28F3NO4/c1-17-14-19(8-13-24(17)36-27(3,4)26(34)35)15-18(2)32-25(33)21-11-9-20(10-12-21)22-6-5-7-23(16-22)28(29,30)31/h5-14,16,18H,15H2,1-4H3,(H,32,33)(H,34,35)
InChIKeyJNQQVLJKLZKXNO-UHFFFAOYSA-N
XLogP6.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid
CID 69346249
2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11628064
ethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate
CID 69346990
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
2-methyl-2-[2-methyl-4-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid
CID 11569620
2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid
CID 11605483
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
(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 52911588
2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-phenylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11317685
N-[(2S)-4-phenylbutan-2-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 92772919

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid (CID 11677717) is 2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid is Cc1cc(CC(C)NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid?
The InChIKey is JNQQVLJKLZKXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO4/c1-17-14-19(8-13-24(17)36-27(3,4)26(34)35)15-18(2)32-25(33)21-11-9-20(10-12-21)22-6-5-7-23(16-22)28(29,30)31/h5-14,16,18H,15H2,1-4H3,(H,32,33)(H,34,35).
What are the key properties of 2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid has a molecular weight of 499.53 g/mol, XLogP of 6.28, 8 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-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid is sourced from PubChem (CID 11677717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).