4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C36H33F7N4O5 — CID 23641586

IUPAC4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1cc(F)c(C(C)C)cc1-c1cc(C(F)(F)F)c(OC)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
InChIInChI=1S/C36H33F7N4O5/c1-20(2)26-12-28(31(50-3)14-30(26)37)27-13-29(36(41,42)43)32(51-4)11-23(27)19-47(18-22-8-21(15-44)9-24(10-22)35(38,39)40)34-45-16-25(17-46-34)52-7-5-6-33(48)49/h8-14,16-17,20H,5-7,18-19H2,1-4H3,(H,48,49)
InChIKeyXPJUKPSTMGWEEH-UHFFFAOYSA-N
MW734.67 g/mol
LogP8.78
Rot. Bonds14

About 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641586) has the molecular formula C36H33F7N4O5 and a molecular weight of 734.67 g/mol. Its IUPAC name is 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID23641586
Molecular FormulaC36H33F7N4O5
Molecular Weight734.67 g/mol
Exact Mass734.23
IUPAC Name4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1cc(F)c(C(C)C)cc1-c1cc(C(F)(F)F)c(OC)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
InChIInChI=1S/C36H33F7N4O5/c1-20(2)26-12-28(31(50-3)14-30(26)37)27-13-29(36(41,42)43)32(51-4)11-23(27)19-47(18-22-8-21(15-44)9-24(10-22)35(38,39)40)34-45-16-25(17-46-34)52-7-5-6-33(48)49/h8-14,16-17,20H,5-7,18-19H2,1-4H3,(H,48,49)
InChIKeyXPJUKPSTMGWEEH-UHFFFAOYSA-N
XLogP8.78
TPSA117.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.67
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(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-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641586) is 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1cc(F)c(C(C)C)cc1-c1cc(C(F)(F)F)c(OC)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.
What is the InChIKey of 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is XPJUKPSTMGWEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F7N4O5/c1-20(2)26-12-28(31(50-3)14-30(26)37)27-13-29(36(41,42)43)32(51-4)11-23(27)19-47(18-22-8-21(15-44)9-24(10-22)35(38,39)40)34-45-16-25(17-46-34)52-7-5-6-33(48)49/h8-14,16-17,20H,5-7,18-19H2,1-4H3,(H,48,49).
What are the key properties of 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 734.67 g/mol, XLogP of 8.78, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).