2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid

C27H30F3N3O4 — CID 59643321

IUPAC2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(Cc2ccc(OC(F)(F)F)cc2)CC(C)c2ccc(OC(C)(C)C(=O)O)cc2)nc1
InChIInChI=1S/C27H30F3N3O4/c1-5-19-14-31-25(32-15-19)33(17-20-6-10-23(11-7-20)37-27(28,29)30)16-18(2)21-8-12-22(13-9-21)36-26(3,4)24(34)35/h6-15,18H,5,16-17H2,1-4H3,(H,34,35)
InChIKeyBIEAJXQABNUIHJ-UHFFFAOYSA-N
MW517.55 g/mol
LogP5.99
Rot. Bonds11

About 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid

2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 59643321) has the molecular formula C27H30F3N3O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid
PubChem CID59643321
Molecular FormulaC27H30F3N3O4
Molecular Weight517.55 g/mol
Exact Mass517.22
IUPAC Name2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(Cc2ccc(OC(F)(F)F)cc2)CC(C)c2ccc(OC(C)(C)C(=O)O)cc2)nc1
InChIInChI=1S/C27H30F3N3O4/c1-5-19-14-31-25(32-15-19)33(17-20-6-10-23(11-7-20)37-27(28,29)30)16-18(2)21-8-12-22(13-9-21)36-26(3,4)24(34)35/h6-15,18H,5,16-17H2,1-4H3,(H,34,35)
InChIKeyBIEAJXQABNUIHJ-UHFFFAOYSA-N
XLogP5.99
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643256
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10238266
2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid
CID 10174492
3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal
CID 58970303
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-[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
2-[4-[2-[(5-ethylpyrimidin-2-yl)-(thiophen-2-ylmethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643114
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
2-[4-[2-[(2-chloro-4-fluorophenyl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643212
2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid
CID 59643264
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-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643132

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid (CID 59643321) is 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid is CCc1cnc(N(Cc2ccc(OC(F)(F)F)cc2)CC(C)c2ccc(OC(C)(C)C(=O)O)cc2)nc1.
What is the InChIKey of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is BIEAJXQABNUIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O4/c1-5-19-14-31-25(32-15-19)33(17-20-6-10-23(11-7-20)37-27(28,29)30)16-18(2)21-8-12-22(13-9-21)36-26(3,4)24(34)35/h6-15,18H,5,16-17H2,1-4H3,(H,34,35).
What are the key properties of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid?
2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 517.55 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59643321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).