2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid

C25H23F6N3O3 — CID 59643123

IUPAC2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ncccn2)cc1)C(=O)O
InChIInChI=1S/C25H23F6N3O3/c1-23(2,21(35)36)37-19-8-4-16(5-9-19)10-13-34(22-32-11-3-12-33-22)15-17-6-7-18(24(26,27)28)14-20(17)25(29,30)31/h3-9,11-12,14H,10,13,15H2,1-2H3,(H,35,36)
InChIKeyAVHGDFCHFXHBEK-UHFFFAOYSA-N
MW527.47 g/mol
LogP6.01
Rot. Bonds9

About 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 59643123) has the molecular formula C25H23F6N3O3 and a molecular weight of 527.47 g/mol. Its IUPAC name is 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID59643123
Molecular FormulaC25H23F6N3O3
Molecular Weight527.47 g/mol
Exact Mass527.16
IUPAC Name2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ncccn2)cc1)C(=O)O
InChIInChI=1S/C25H23F6N3O3/c1-23(2,21(35)36)37-19-8-4-16(5-9-19)10-13-34(22-32-11-3-12-33-22)15-17-6-7-18(24(26,27)28)14-20(17)25(29,30)31/h3-9,11-12,14H,10,13,15H2,1-2H3,(H,35,36)
InChIKeyAVHGDFCHFXHBEK-UHFFFAOYSA-N
XLogP6.01
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.47
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643132
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643220
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-chloro-4-fluorophenyl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643212
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-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10238266
2-[4-[2-[(5-ethylpyrimidin-2-yl)-(thiophen-2-ylmethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643114
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-[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-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643256
2-methyl-2-[4-[2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-[1-[4-(trifluoromethyl)phenyl]propyl]amino]ethyl]phenoxy]propanoic acid
CID 151788626

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid (CID 59643123) is 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ncccn2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is AVHGDFCHFXHBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N3O3/c1-23(2,21(35)36)37-19-8-4-16(5-9-19)10-13-34(22-32-11-3-12-33-22)15-17-6-7-18(24(26,27)28)14-20(17)25(29,30)31/h3-9,11-12,14H,10,13,15H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 527.47 g/mol, XLogP of 6.01, 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-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59643123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).