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

C27H30F3N3O4 — CID 10196132

IUPAC2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-propylphenoxy]acetic acid
SMILESCCCc1cc(CCN(Cc2ccc(OC(F)(F)F)cc2)c2ncc(CC)cn2)ccc1OCC(=O)O
InChIInChI=1S/C27H30F3N3O4/c1-3-5-22-14-20(8-11-24(22)36-18-25(34)35)12-13-33(26-31-15-19(4-2)16-32-26)17-21-6-9-23(10-7-21)37-27(28,29)30/h6-11,14-16H,3-5,12-13,17-18H2,1-2H3,(H,34,35)
InChIKeyITSZURNMAUPARM-UHFFFAOYSA-N
MW517.55 g/mol
LogP5.60
Rot. Bonds13

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

2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-propylphenoxy]acetic acid (PubChem CID 10196132) has the molecular formula C27H30F3N3O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-propylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-propylphenoxy]acetic acid
PubChem CID10196132
Molecular FormulaC27H30F3N3O4
Molecular Weight517.55 g/mol
Exact Mass517.22
IUPAC Name2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-propylphenoxy]acetic acid
SMILESCCCc1cc(CCN(Cc2ccc(OC(F)(F)F)cc2)c2ncc(CC)cn2)ccc1OCC(=O)O
InChIInChI=1S/C27H30F3N3O4/c1-3-5-22-14-20(8-11-24(22)36-18-25(34)35)12-13-33(26-31-15-19(4-2)16-32-26)17-21-6-9-23(10-7-21)37-27(28,29)30/h6-11,14-16H,3-5,12-13,17-18H2,1-2H3,(H,34,35)
InChIKeyITSZURNMAUPARM-UHFFFAOYSA-N
XLogP5.60
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 55.60
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-propylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-propylphenoxy]acetic acid (CID 10196132) is 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-propylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-propylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-propylphenoxy]acetic acid is CCCc1cc(CCN(Cc2ccc(OC(F)(F)F)cc2)c2ncc(CC)cn2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-propylphenoxy]acetic acid?
The InChIKey is ITSZURNMAUPARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O4/c1-3-5-22-14-20(8-11-24(22)36-18-25(34)35)12-13-33(26-31-15-19(4-2)16-32-26)17-21-6-9-23(10-7-21)37-27(28,29)30/h6-11,14-16H,3-5,12-13,17-18H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-propylphenoxy]acetic acid?
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-propylphenoxy]acetic acid has a molecular weight of 517.55 g/mol, XLogP of 5.60, 13 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-propylphenoxy]acetic acid is sourced from PubChem (CID 10196132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).