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

C25H26F3N3O4 — CID 10217622

IUPAC2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]acetic acid
SMILESCCc1cnc(N(CCc2ccc(OCC(=O)O)c(C)c2)Cc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C25H26F3N3O4/c1-3-18-13-29-24(30-14-18)31(15-20-4-7-21(8-5-20)35-25(26,27)28)11-10-19-6-9-22(17(2)12-19)34-16-23(32)33/h4-9,12-14H,3,10-11,15-16H2,1-2H3,(H,32,33)
InChIKeyRQVDNNAOAJYMLE-UHFFFAOYSA-N
MW489.49 g/mol
LogP4.96
Rot. Bonds11

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

2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]acetic acid (PubChem CID 10217622) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]acetic acid
PubChem CID10217622
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Name2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]acetic acid
SMILESCCc1cnc(N(CCc2ccc(OCC(=O)O)c(C)c2)Cc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C25H26F3N3O4/c1-3-18-13-29-24(30-14-18)31(15-20-4-7-21(8-5-20)35-25(26,27)28)11-10-19-6-9-22(17(2)12-19)34-16-23(32)33/h4-9,12-14H,3,10-11,15-16H2,1-2H3,(H,32,33)
InChIKeyRQVDNNAOAJYMLE-UHFFFAOYSA-N
XLogP4.96
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]acetic acid (CID 10217622) is 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]acetic acid is CCc1cnc(N(CCc2ccc(OCC(=O)O)c(C)c2)Cc2ccc(OC(F)(F)F)cc2)nc1.
What is the InChIKey of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]acetic acid?
The InChIKey is RQVDNNAOAJYMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c1-3-18-13-29-24(30-14-18)31(15-20-4-7-21(8-5-20)35-25(26,27)28)11-10-19-6-9-22(17(2)12-19)34-16-23(32)33/h4-9,12-14H,3,10-11,15-16H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]acetic acid?
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]acetic acid has a molecular weight of 489.49 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 10217622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).