4-[2-[[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C34H37F3N4O4 — CID 70641919

IUPAC4-[2-[[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCc1cc(CN(Cc2cc(C)ccc2-c2nc(C(C)(C)O)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C34H37F3N4O4/c1-21-8-10-28(31-23(3)9-11-29(40-31)33(4,5)44)25(14-21)20-41(19-24-13-22(2)15-26(16-24)34(35,36)37)32-38-17-27(18-39-32)45-12-6-7-30(42)43/h8-11,13-18,44H,6-7,12,19-20H2,1-5H3,(H,42,43)
InChIKeyVOFMLCQYYFVFMG-UHFFFAOYSA-N
MW622.69 g/mol
LogP7.16
Rot. Bonds12

About 4-[2-[[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 70641919) has the molecular formula C34H37F3N4O4 and a molecular weight of 622.69 g/mol. Its IUPAC name is 4-[2-[[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID70641919
Molecular FormulaC34H37F3N4O4
Molecular Weight622.69 g/mol
Exact Mass622.28
IUPAC Name4-[2-[[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCc1cc(CN(Cc2cc(C)ccc2-c2nc(C(C)(C)O)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C34H37F3N4O4/c1-21-8-10-28(31-23(3)9-11-29(40-31)33(4,5)44)25(14-21)20-41(19-24-13-22(2)15-26(16-24)34(35,36)37)32-38-17-27(18-39-32)45-12-6-7-30(42)43/h8-11,13-18,44H,6-7,12,19-20H2,1-5H3,(H,42,43)
InChIKeyVOFMLCQYYFVFMG-UHFFFAOYSA-N
XLogP7.16
TPSA108.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.69
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-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-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 70641919) is 4-[2-[[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is Cc1cc(CN(Cc2cc(C)ccc2-c2nc(C(C)(C)O)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is VOFMLCQYYFVFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N4O4/c1-21-8-10-28(31-23(3)9-11-29(40-31)33(4,5)44)25(14-21)20-41(19-24-13-22(2)15-26(16-24)34(35,36)37)32-38-17-27(18-39-32)45-12-6-7-30(42)43/h8-11,13-18,44H,6-7,12,19-20H2,1-5H3,(H,42,43).
What are the key properties of 4-[2-[[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 622.69 g/mol, XLogP of 7.16, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 70641919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).