2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid

C25H23F3N2O4 — CID 11305970

IUPAC2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)ccc1NC(=O)Cc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C25H23F3N2O4/c1-15-20(12-13-21(29-15)17-6-8-18(9-7-17)25(26,27)28)30-22(31)14-16-4-10-19(11-5-16)34-24(2,3)23(32)33/h4-13H,14H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyHQUOJQVGWVNXHN-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.50
Rot. Bonds7

About 2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid

2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid (PubChem CID 11305970) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid
PubChem CID11305970
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)ccc1NC(=O)Cc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C25H23F3N2O4/c1-15-20(12-13-21(29-15)17-6-8-18(9-7-17)25(26,27)28)30-22(31)14-16-4-10-19(11-5-16)34-24(2,3)23(32)33/h4-13H,14H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyHQUOJQVGWVNXHN-UHFFFAOYSA-N
XLogP5.50
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid with MolForge

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Related Compounds

2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 10116561
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-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
CID 150642021
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
2-methyl-2-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]naphthalen-2-yl]oxypropanoic acid
CID 69036506
CID 6331796
CID 6331796
2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid
CID 10112970
2-methyl-2-[4-[3-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 11306055
2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
CID 142682936
N-[2-[4-[1-(dimethylamino)ethyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 146720800
2-[4-(1,1-difluoroethyl)phenoxy]-2-methylpropanoic acid
CID 143921045
N-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24535021

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid (CID 11305970) is 2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)ccc1NC(=O)Cc1ccc(OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid?
The InChIKey is HQUOJQVGWVNXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c1-15-20(12-13-21(29-15)17-6-8-18(9-7-17)25(26,27)28)30-22(31)14-16-4-10-19(11-5-16)34-24(2,3)23(32)33/h4-13H,14H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid?
2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid has a molecular weight of 472.46 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid is sourced from PubChem (CID 11305970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).