2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]acetic acid

C29H34F3N3O4 — CID 10152884

IUPAC2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]acetic acid
SMILESCCCc1cc(C(C)(C)CN(Cc2ccc(OC(F)(F)F)cc2)c2ncc(CC)cn2)ccc1OCC(=O)O
InChIInChI=1S/C29H34F3N3O4/c1-5-7-22-14-23(10-13-25(22)38-18-26(36)37)28(3,4)19-35(27-33-15-20(6-2)16-34-27)17-21-8-11-24(12-9-21)39-29(30,31)32/h8-16H,5-7,17-19H2,1-4H3,(H,36,37)
InChIKeyMCHZPLHQKJGCPT-UHFFFAOYSA-N
MW545.60 g/mol
LogP6.34
Rot. Bonds13

About 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]acetic acid

2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]acetic acid (PubChem CID 10152884) has the molecular formula C29H34F3N3O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]acetic acid
PubChem CID10152884
Molecular FormulaC29H34F3N3O4
Molecular Weight545.60 g/mol
Exact Mass545.25
IUPAC Name2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]acetic acid
SMILESCCCc1cc(C(C)(C)CN(Cc2ccc(OC(F)(F)F)cc2)c2ncc(CC)cn2)ccc1OCC(=O)O
InChIInChI=1S/C29H34F3N3O4/c1-5-7-22-14-23(10-13-25(22)38-18-26(36)37)28(3,4)19-35(27-33-15-20(6-2)16-34-27)17-21-8-11-24(12-9-21)39-29(30,31)32/h8-16H,5-7,17-19H2,1-4H3,(H,36,37)
InChIKeyMCHZPLHQKJGCPT-UHFFFAOYSA-N
XLogP6.34
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]acetic acid (CID 10152884) is 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]acetic acid is CCCc1cc(C(C)(C)CN(Cc2ccc(OC(F)(F)F)cc2)c2ncc(CC)cn2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]acetic acid?
The InChIKey is MCHZPLHQKJGCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O4/c1-5-7-22-14-23(10-13-25(22)38-18-26(36)37)28(3,4)19-35(27-33-15-20(6-2)16-34-27)17-21-8-11-24(12-9-21)39-29(30,31)32/h8-16H,5-7,17-19H2,1-4H3,(H,36,37).
What are the key properties of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]acetic acid?
2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]acetic acid has a molecular weight of 545.60 g/mol, XLogP of 6.34, 13 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]-2-methylpropan-2-yl]-2-propylphenoxy]acetic acid is sourced from PubChem (CID 10152884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).