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

C27H27F6N3O4 — CID 10129006

IUPAC2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)c(C(F)(F)F)c2)Cc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C27H27F6N3O4/c1-4-17-14-34-24(35-15-17)36(16-19-5-8-20(9-6-19)39-27(31,32)33)12-11-18-7-10-22(21(13-18)26(28,29)30)40-25(2,3)23(37)38/h5-10,13-15H,4,11-12,16H2,1-3H3,(H,37,38)
InChIKeyGBUKSMUMKXKGLR-UHFFFAOYSA-N
MW571.52 g/mol
LogP6.45
Rot. Bonds11

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

2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid (PubChem CID 10129006) has the molecular formula C27H27F6N3O4 and a molecular weight of 571.52 g/mol. Its IUPAC name is 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid
PubChem CID10129006
Molecular FormulaC27H27F6N3O4
Molecular Weight571.52 g/mol
Exact Mass571.19
IUPAC Name2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)c(C(F)(F)F)c2)Cc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C27H27F6N3O4/c1-4-17-14-34-24(35-15-17)36(16-19-5-8-20(9-6-19)39-27(31,32)33)12-11-18-7-10-22(21(13-18)26(28,29)30)40-25(2,3)23(37)38/h5-10,13-15H,4,11-12,16H2,1-3H3,(H,37,38)
InChIKeyGBUKSMUMKXKGLR-UHFFFAOYSA-N
XLogP6.45
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.52
LogP ≤ 56.45
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-(trifluoromethyl)phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid (CID 10129006) is 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid is CCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)c(C(F)(F)F)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-(trifluoromethyl)phenoxy]-2-methylpropanoic acid?
The InChIKey is GBUKSMUMKXKGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N3O4/c1-4-17-14-34-24(35-15-17)36(16-19-5-8-20(9-6-19)39-27(31,32)33)12-11-18-7-10-22(21(13-18)26(28,29)30)40-25(2,3)23(37)38/h5-10,13-15H,4,11-12,16H2,1-3H3,(H,37,38).
What are the key properties of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid?
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid has a molecular weight of 571.52 g/mol, XLogP of 6.45, 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-(trifluoromethyl)phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10129006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).