4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid

C36H33F6N3O4 — CID 23641856

IUPAC4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ccc(OCCCC(=O)O)cn1
InChIInChI=1S/C36H33F6N3O4/c1-22(2)25-6-10-32(48-3)31(17-25)30-9-7-27(35(37,38)39)16-26(30)21-45(20-24-13-23(18-43)14-28(15-24)36(40,41)42)33-11-8-29(19-44-33)49-12-4-5-34(46)47/h6-11,13-17,19,22H,4-5,12,20-21H2,1-3H3,(H,46,47)
InChIKeyFERQKCSXOAYQEN-UHFFFAOYSA-N
MW685.66 g/mol
LogP9.24
Rot. Bonds13

About 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid

4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid (PubChem CID 23641856) has the molecular formula C36H33F6N3O4 and a molecular weight of 685.66 g/mol. Its IUPAC name is 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid
PubChem CID23641856
Molecular FormulaC36H33F6N3O4
Molecular Weight685.66 g/mol
Exact Mass685.24
IUPAC Name4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ccc(OCCCC(=O)O)cn1
InChIInChI=1S/C36H33F6N3O4/c1-22(2)25-6-10-32(48-3)31(17-25)30-9-7-27(35(37,38)39)16-26(30)21-45(20-24-13-23(18-43)14-28(15-24)36(40,41)42)33-11-8-29(19-44-33)49-12-4-5-34(46)47/h6-11,13-17,19,22H,4-5,12,20-21H2,1-3H3,(H,46,47)
InChIKeyFERQKCSXOAYQEN-UHFFFAOYSA-N
XLogP9.24
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.66
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?
The IUPAC name of 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid (CID 23641856) is 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid.
What is the SMILES notation for 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?
The canonical SMILES for 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ccc(OCCCC(=O)O)cn1.
What is the InChIKey of 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?
The InChIKey is FERQKCSXOAYQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F6N3O4/c1-22(2)25-6-10-32(48-3)31(17-25)30-9-7-27(35(37,38)39)16-26(30)21-45(20-24-13-23(18-43)14-28(15-24)36(40,41)42)33-11-8-29(19-44-33)49-12-4-5-34(46)47/h6-11,13-17,19,22H,4-5,12,20-21H2,1-3H3,(H,46,47).
What are the key properties of 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?
4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid has a molecular weight of 685.66 g/mol, XLogP of 9.24, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 23641856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).