2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

C29H27F3N2O4 — CID 59643205

IUPAC2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCN(Cc2ccc(C(F)(F)F)cc2)c2ccc(-c3ccoc3)cn2)cc1)C(=O)O
InChIInChI=1S/C29H27F3N2O4/c1-28(2,27(35)36)38-25-10-5-20(6-11-25)13-15-34(18-21-3-8-24(9-4-21)29(30,31)32)26-12-7-22(17-33-26)23-14-16-37-19-23/h3-12,14,16-17,19H,13,15,18H2,1-2H3,(H,35,36)
InChIKeyGYYVDTKTSOLBAY-UHFFFAOYSA-N
MW524.54 g/mol
LogP6.85
Rot. Bonds10

About 2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 59643205) has the molecular formula C29H27F3N2O4 and a molecular weight of 524.54 g/mol. Its IUPAC name is 2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID59643205
Molecular FormulaC29H27F3N2O4
Molecular Weight524.54 g/mol
Exact Mass524.19
IUPAC Name2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCN(Cc2ccc(C(F)(F)F)cc2)c2ccc(-c3ccoc3)cn2)cc1)C(=O)O
InChIInChI=1S/C29H27F3N2O4/c1-28(2,27(35)36)38-25-10-5-20(6-11-25)13-15-34(18-21-3-8-24(9-4-21)29(30,31)32)26-12-7-22(17-33-26)23-14-16-37-19-23/h3-12,14,16-17,19H,13,15,18H2,1-2H3,(H,35,36)
InChIKeyGYYVDTKTSOLBAY-UHFFFAOYSA-N
XLogP6.85
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

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-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643220
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643123
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-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643132
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10238266
ethyl 2-[4-[2-[(5-formyl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoate
CID 59643273
4-[2-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4H-imidazol-5-yl]benzonitrile
CID 142803329
2-[4-[2-[(5-ethylpyrimidin-2-yl)-(thiophen-2-ylmethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643114
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-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643256

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 59643205) is 2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CCN(Cc2ccc(C(F)(F)F)cc2)c2ccc(-c3ccoc3)cn2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is GYYVDTKTSOLBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O4/c1-28(2,27(35)36)38-25-10-5-20(6-11-25)13-15-34(18-21-3-8-24(9-4-21)29(30,31)32)26-12-7-22(17-33-26)23-14-16-37-19-23/h3-12,14,16-17,19H,13,15,18H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 524.54 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59643205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).