2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid

C24H23BrF3N3O4 — CID 59643264

IUPAC2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid
SMILESCCc1cnc(N(CCc2ccc(OCC(=O)O)c(Br)c2)Cc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C24H23BrF3N3O4/c1-2-16-12-29-23(30-13-16)31(14-18-3-6-19(7-4-18)35-24(26,27)28)10-9-17-5-8-21(20(25)11-17)34-15-22(32)33/h3-8,11-13H,2,9-10,14-15H2,1H3,(H,32,33)
InChIKeyPNASLLLQCOBHTF-UHFFFAOYSA-N
MW554.36 g/mol
LogP5.41
Rot. Bonds11

About 2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid

2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid (PubChem CID 59643264) has the molecular formula C24H23BrF3N3O4 and a molecular weight of 554.36 g/mol. Its IUPAC name is 2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid
PubChem CID59643264
Molecular FormulaC24H23BrF3N3O4
Molecular Weight554.36 g/mol
Exact Mass553.08
IUPAC Name2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid
SMILESCCc1cnc(N(CCc2ccc(OCC(=O)O)c(Br)c2)Cc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C24H23BrF3N3O4/c1-2-16-12-29-23(30-13-16)31(14-18-3-6-19(7-4-18)35-24(26,27)28)10-9-17-5-8-21(20(25)11-17)34-15-22(32)33/h3-8,11-13H,2,9-10,14-15H2,1H3,(H,32,33)
InChIKeyPNASLLLQCOBHTF-UHFFFAOYSA-N
XLogP5.41
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.36
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid
CID 10174492
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10238266
3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal
CID 58970303
2-[2-chloro-4-[2-[[3-(1,1-difluoroethoxy)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 142803058
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643256
2-[4-[2-[(2-chloro-4-fluorophenyl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643212
2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid
CID 59643321
[2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetyl] 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoate
CID 91261193
4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol
CID 59643341
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643132
2-(2-bromo-4-ethylphenoxy)-N,N-dimethylacetamide
CID 894150
2-[5-[3-[(5-ethylpyrimidin-2-yl)-[(4-methylphenyl)methyl]amino]propoxy]-1H-indol-3-yl]acetic acid
CID 11328615

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid (CID 59643264) is 2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid is CCc1cnc(N(CCc2ccc(OCC(=O)O)c(Br)c2)Cc2ccc(OC(F)(F)F)cc2)nc1.
What is the InChIKey of 2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid?
The InChIKey is PNASLLLQCOBHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF3N3O4/c1-2-16-12-29-23(30-13-16)31(14-18-3-6-19(7-4-18)35-24(26,27)28)10-9-17-5-8-21(20(25)11-17)34-15-22(32)33/h3-8,11-13H,2,9-10,14-15H2,1H3,(H,32,33).
What are the key properties of 2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid?
2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid has a molecular weight of 554.36 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 59643264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).