4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C36H40F3N3O4 — CID 70641941

IUPAC4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCCOC(C)c1ccc(C)c(-c2ccc(C)cc2CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1
InChIInChI=1S/C36H40F3N3O4/c1-6-45-26(5)28-11-10-25(4)33(18-28)32-12-9-23(2)15-29(32)22-42(21-27-14-24(3)16-30(17-27)36(37,38)39)35-40-19-31(20-41-35)46-13-7-8-34(43)44/h9-12,14-20,26H,6-8,13,21-22H2,1-5H3,(H,43,44)
InChIKeyKNYDVILWWZZDTR-UHFFFAOYSA-N
MW635.73 g/mol
LogP8.64
Rot. Bonds14

About 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 70641941) has the molecular formula C36H40F3N3O4 and a molecular weight of 635.73 g/mol. Its IUPAC name is 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID70641941
Molecular FormulaC36H40F3N3O4
Molecular Weight635.73 g/mol
Exact Mass635.30
IUPAC Name4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCCOC(C)c1ccc(C)c(-c2ccc(C)cc2CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1
InChIInChI=1S/C36H40F3N3O4/c1-6-45-26(5)28-11-10-25(4)33(18-28)32-12-9-23(2)15-29(32)22-42(21-27-14-24(3)16-30(17-27)36(37,38)39)35-40-19-31(20-41-35)46-13-7-8-34(43)44/h9-12,14-20,26H,6-8,13,21-22H2,1-5H3,(H,43,44)
InChIKeyKNYDVILWWZZDTR-UHFFFAOYSA-N
XLogP8.64
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[5-(1-ethoxyethyl)-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-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 70641941) is 4-[2-[[2-[5-(1-ethoxyethyl)-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-(1-ethoxyethyl)-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-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is CCOC(C)c1ccc(C)c(-c2ccc(C)cc2CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.
What is the InChIKey of 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is KNYDVILWWZZDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N3O4/c1-6-45-26(5)28-11-10-25(4)33(18-28)32-12-9-23(2)15-29(32)22-42(21-27-14-24(3)16-30(17-27)36(37,38)39)35-40-19-31(20-41-35)46-13-7-8-34(43)44/h9-12,14-20,26H,6-8,13,21-22H2,1-5H3,(H,43,44).
What are the key properties of 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 635.73 g/mol, XLogP of 8.64, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 70641941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).