2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid

C25H22ClF6N3O3 — CID 59643220

IUPAC2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ccc(Cl)nn2)cc1)C(=O)O
InChIInChI=1S/C25H22ClF6N3O3/c1-23(2,22(36)37)38-18-7-3-15(4-8-18)11-12-35(21-10-9-20(26)33-34-21)14-16-5-6-17(24(27,28)29)13-19(16)25(30,31)32/h3-10,13H,11-12,14H2,1-2H3,(H,36,37)
InChIKeyABMDLHREYNCVOG-UHFFFAOYSA-N
MW561.91 g/mol
LogP6.66
Rot. Bonds9

About 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 59643220) has the molecular formula C25H22ClF6N3O3 and a molecular weight of 561.91 g/mol. Its IUPAC name is 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID59643220
Molecular FormulaC25H22ClF6N3O3
Molecular Weight561.91 g/mol
Exact Mass561.13
IUPAC Name2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ccc(Cl)nn2)cc1)C(=O)O
InChIInChI=1S/C25H22ClF6N3O3/c1-23(2,22(36)37)38-18-7-3-15(4-8-18)11-12-35(21-10-9-20(26)33-34-21)14-16-5-6-17(24(27,28)29)13-19(16)25(30,31)32/h3-10,13H,11-12,14H2,1-2H3,(H,36,37)
InChIKeyABMDLHREYNCVOG-UHFFFAOYSA-N
XLogP6.66
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.91
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643123
2-[4-[2-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 162579037
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643132
2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643205
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-[N-[(Z)-1-(3-ethylphenyl)prop-1-enyl]-C-methylcarbonimidoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid;ethane
CID 142803303
2-[3-[3-[1,3-benzoxazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]-2-methylpropanoic acid
CID 59643357
2-[4-[2-[(2-chloro-4-fluorophenyl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643212
2-[4-[2-[[5-(2-chlorophenyl)-2-pyridinyl]-[[4-(1,1-difluoroprop-2-enyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 162579076
2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 142803223
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-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10238266

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 59643220) is 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ccc(Cl)nn2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is ABMDLHREYNCVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF6N3O3/c1-23(2,22(36)37)38-18-7-3-15(4-8-18)11-12-35(21-10-9-20(26)33-34-21)14-16-5-6-17(24(27,28)29)13-19(16)25(30,31)32/h3-10,13H,11-12,14H2,1-2H3,(H,36,37).
What are the key properties of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 561.91 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59643220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).