4-[2-[[2-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C35H38F3N3O4 — CID 70641938

IUPAC4-[2-[[2-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)(C)O)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C35H38F3N3O4/c1-22-8-11-30(31-17-27(34(4,5)44)10-9-24(31)3)26(14-22)21-41(20-25-13-23(2)15-28(16-25)35(36,37)38)33-39-18-29(19-40-33)45-12-6-7-32(42)43/h8-11,13-19,44H,6-7,12,20-21H2,1-5H3,(H,42,43)
InChIKeyGXSJIIYYCHBYHG-UHFFFAOYSA-N
MW621.70 g/mol
LogP7.77
Rot. Bonds12

About 4-[2-[[2-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[2-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 70641938) has the molecular formula C35H38F3N3O4 and a molecular weight of 621.70 g/mol. Its IUPAC name is 4-[2-[[2-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[2-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID70641938
Molecular FormulaC35H38F3N3O4
Molecular Weight621.70 g/mol
Exact Mass621.28
IUPAC Name4-[2-[[2-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)(C)O)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C35H38F3N3O4/c1-22-8-11-30(31-17-27(34(4,5)44)10-9-24(31)3)26(14-22)21-41(20-25-13-23(2)15-28(16-25)35(36,37)38)33-39-18-29(19-40-33)45-12-6-7-32(42)43/h8-11,13-19,44H,6-7,12,20-21H2,1-5H3,(H,42,43)
InChIKeyGXSJIIYYCHBYHG-UHFFFAOYSA-N
XLogP7.77
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[[2-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[[2-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 70641938) is 4-[2-[[2-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[[2-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[[2-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is Cc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)(C)O)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[[2-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is GXSJIIYYCHBYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N3O4/c1-22-8-11-30(31-17-27(34(4,5)44)10-9-24(31)3)26(14-22)21-41(20-25-13-23(2)15-28(16-25)35(36,37)38)33-39-18-29(19-40-33)45-12-6-7-32(42)43/h8-11,13-19,44H,6-7,12,20-21H2,1-5H3,(H,42,43).
What are the key properties of 4-[2-[[2-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[2-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 621.70 g/mol, XLogP of 7.77, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 70641938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).