ethane;2-methyl-2-[4-[2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazin-5-yl]ethyl]phenoxy]propanoic acid

C26H33F3N2O3 — CID 142923054

IUPACethane;2-methyl-2-[4-[2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazin-5-yl]ethyl]phenoxy]propanoic acid
SMILESCC.CC1=NN(c2ccc(C(F)(F)F)cc2)CCC1CCc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C24H27F3N2O3.C2H6/c1-16-18(7-4-17-5-12-21(13-6-17)32-23(2,3)22(30)31)14-15-29(28-16)20-10-8-19(9-11-20)24(25,26)27;1-2/h5-6,8-13,18H,4,7,14-15H2,1-3H3,(H,30,31);1-2H3
InChIKeyCSMIATZYKPAJNE-UHFFFAOYSA-N
MW478.56 g/mol
LogP6.81
Rot. Bonds7

About ethane;2-methyl-2-[4-[2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazin-5-yl]ethyl]phenoxy]propanoic acid

ethane;2-methyl-2-[4-[2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazin-5-yl]ethyl]phenoxy]propanoic acid (PubChem CID 142923054) has the molecular formula C26H33F3N2O3 and a molecular weight of 478.56 g/mol. Its IUPAC name is ethane;2-methyl-2-[4-[2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazin-5-yl]ethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Nameethane;2-methyl-2-[4-[2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazin-5-yl]ethyl]phenoxy]propanoic acid
PubChem CID142923054
Molecular FormulaC26H33F3N2O3
Molecular Weight478.56 g/mol
Exact Mass478.24
IUPAC Nameethane;2-methyl-2-[4-[2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazin-5-yl]ethyl]phenoxy]propanoic acid
SMILESCC.CC1=NN(c2ccc(C(F)(F)F)cc2)CCC1CCc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C24H27F3N2O3.C2H6/c1-16-18(7-4-17-5-12-21(13-6-17)32-23(2,3)22(30)31)14-15-29(28-16)20-10-8-19(9-11-20)24(25,26)27;1-2/h5-6,8-13,18H,4,7,14-15H2,1-3H3,(H,30,31);1-2H3
InChIKeyCSMIATZYKPAJNE-UHFFFAOYSA-N
XLogP6.81
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
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-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid
CID 11305970
2-[4-(1,1-difluoroethyl)phenoxy]-2-methylpropanoic acid
CID 143921045
2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10344341
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-[4-[2-[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]ethoxy]phenoxy]propanoic acid
CID 11329192
2-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid
CID 67811284
2-methyl-2-[4-[2-[[5-[3-(trifluoromethyl)phenyl]-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]propanoic acid
CID 142803091
2-methyl-2-[2-methyl-5-[(3R)-1-[2-[4-(trifluoromethyl)phenyl]ethoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10028650
2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643205
2-methyl-2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenoxy]propanoic acid
CID 23074271

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-2-[4-[2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazin-5-yl]ethyl]phenoxy]propanoic acid?
The IUPAC name of ethane;2-methyl-2-[4-[2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazin-5-yl]ethyl]phenoxy]propanoic acid (CID 142923054) is ethane;2-methyl-2-[4-[2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazin-5-yl]ethyl]phenoxy]propanoic acid.
What is the SMILES notation for ethane;2-methyl-2-[4-[2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazin-5-yl]ethyl]phenoxy]propanoic acid?
The canonical SMILES for ethane;2-methyl-2-[4-[2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazin-5-yl]ethyl]phenoxy]propanoic acid is CC.CC1=NN(c2ccc(C(F)(F)F)cc2)CCC1CCc1ccc(OC(C)(C)C(=O)O)cc1.
What is the InChIKey of ethane;2-methyl-2-[4-[2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazin-5-yl]ethyl]phenoxy]propanoic acid?
The InChIKey is CSMIATZYKPAJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O3.C2H6/c1-16-18(7-4-17-5-12-21(13-6-17)32-23(2,3)22(30)31)14-15-29(28-16)20-10-8-19(9-11-20)24(25,26)27;1-2/h5-6,8-13,18H,4,7,14-15H2,1-3H3,(H,30,31);1-2H3.
What are the key properties of ethane;2-methyl-2-[4-[2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazin-5-yl]ethyl]phenoxy]propanoic acid?
ethane;2-methyl-2-[4-[2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazin-5-yl]ethyl]phenoxy]propanoic acid has a molecular weight of 478.56 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-2-[4-[2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazin-5-yl]ethyl]phenoxy]propanoic acid is sourced from PubChem (CID 142923054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).