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

C36H34F6N4O5 — CID 23641584

IUPAC4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1ccc(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/C36H34F6N4O5/c1-21(2)24-7-8-31(49-3)29(13-24)28-15-30(36(40,41)42)32(50-4)14-25(28)20-46(19-23-10-22(16-43)11-26(12-23)35(37,38)39)34-44-17-27(18-45-34)51-9-5-6-33(47)48/h7-8,10-15,17-18,21H,5-6,9,19-20H2,1-4H3,(H,47,48)
InChIKeyBGHUJSKUYKTSFN-UHFFFAOYSA-N
MW716.68 g/mol
LogP8.64
Rot. Bonds14

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

4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641584) has the molecular formula C36H34F6N4O5 and a molecular weight of 716.68 g/mol. Its IUPAC name is 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID23641584
Molecular FormulaC36H34F6N4O5
Molecular Weight716.68 g/mol
Exact Mass716.24
IUPAC Name4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1ccc(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/C36H34F6N4O5/c1-21(2)24-7-8-31(49-3)29(13-24)28-15-30(36(40,41)42)32(50-4)14-25(28)20-46(19-23-10-22(16-43)11-26(12-23)35(37,38)39)34-44-17-27(18-45-34)51-9-5-6-33(47)48/h7-8,10-15,17-18,21H,5-6,9,19-20H2,1-4H3,(H,47,48)
InChIKeyBGHUJSKUYKTSFN-UHFFFAOYSA-N
XLogP8.64
TPSA117.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.68
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641584) is 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(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-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is BGHUJSKUYKTSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F6N4O5/c1-21(2)24-7-8-31(49-3)29(13-24)28-15-30(36(40,41)42)32(50-4)14-25(28)20-46(19-23-10-22(16-43)11-26(12-23)35(37,38)39)34-44-17-27(18-45-34)51-9-5-6-33(47)48/h7-8,10-15,17-18,21H,5-6,9,19-20H2,1-4H3,(H,47,48).
What are the key properties of 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 716.68 g/mol, XLogP of 8.64, 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-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).