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

C27H26F3NO4 — CID 69346249

IUPAC2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid
SMILESCc1cc(CCNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H26F3NO4/c1-17-15-18(7-12-23(17)35-26(2,3)25(33)34)13-14-31-24(32)20-10-8-19(9-11-20)21-5-4-6-22(16-21)27(28,29)30/h4-12,15-16H,13-14H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyNVAQJARPVDBVLG-UHFFFAOYSA-N
MW485.50 g/mol
LogP5.90
Rot. Bonds8

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

2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid (PubChem CID 69346249) has the molecular formula C27H26F3NO4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid
PubChem CID69346249
Molecular FormulaC27H26F3NO4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid
SMILESCc1cc(CCNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H26F3NO4/c1-17-15-18(7-12-23(17)35-26(2,3)25(33)34)13-14-31-24(32)20-10-8-19(9-11-20)21-5-4-6-22(16-21)27(28,29)30/h4-12,15-16H,13-14H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyNVAQJARPVDBVLG-UHFFFAOYSA-N
XLogP5.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid with MolForge

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Related Compounds

ethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate
CID 69346990
2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid
CID 11677717
2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853641
methyl N-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]carbamate
CID 134800899
3-[4-(hydroxycarbamoyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 91058519
N-(2-acetamidoethyl)-4-[3-(trifluoromethyl)phenyl]benzamide
CID 134803671
CID 134803729
CID 134803729
2-methyl-2-[2-methyl-4-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid
CID 11569620
2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 141132168
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 59673106
2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid
CID 90906710
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 78796629

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid (CID 69346249) is 2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid is Cc1cc(CCNC(=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]ethyl]phenoxy]propanoic acid?
The InChIKey is NVAQJARPVDBVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO4/c1-17-15-18(7-12-23(17)35-26(2,3)25(33)34)13-14-31-24(32)20-10-8-19(9-11-20)21-5-4-6-22(16-21)27(28,29)30/h4-12,15-16H,13-14H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid has a molecular weight of 485.50 g/mol, XLogP of 5.90, 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]ethyl]phenoxy]propanoic acid is sourced from PubChem (CID 69346249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).