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

C36H39F3N2O3 — CID 70641922

IUPAC4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid
SMILESCc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)C)ccc2C)c2ccc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H39F3N2O3/c1-23(2)28-10-9-26(5)33(19-28)32-12-8-24(3)16-29(32)22-41(21-27-15-25(4)17-30(18-27)36(37,38)39)34-13-11-31(20-40-34)44-14-6-7-35(42)43/h8-13,15-20,23H,6-7,14,21-22H2,1-5H3,(H,42,43)
InChIKeyOFKOPNDUYGCCAY-UHFFFAOYSA-N
MW604.71 g/mol
LogP9.27
Rot. Bonds12

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

4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid (PubChem CID 70641922) has the molecular formula C36H39F3N2O3 and a molecular weight of 604.71 g/mol. Its IUPAC name is 4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid
PubChem CID70641922
Molecular FormulaC36H39F3N2O3
Molecular Weight604.71 g/mol
Exact Mass604.29
IUPAC Name4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid
SMILESCc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)C)ccc2C)c2ccc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H39F3N2O3/c1-23(2)28-10-9-26(5)33(19-28)32-12-8-24(3)16-29(32)22-41(21-27-15-25(4)17-30(18-27)36(37,38)39)34-13-11-31(20-40-34)44-14-6-7-35(42)43/h8-13,15-20,23H,6-7,14,21-22H2,1-5H3,(H,42,43)
InChIKeyOFKOPNDUYGCCAY-UHFFFAOYSA-N
XLogP9.27
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-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-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?
The IUPAC name of 4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid (CID 70641922) is 4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid.
What is the SMILES notation for 4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?
The canonical SMILES for 4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid is Cc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)C)ccc2C)c2ccc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?
The InChIKey is OFKOPNDUYGCCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N2O3/c1-23(2)28-10-9-26(5)33(19-28)32-12-8-24(3)16-29(32)22-41(21-27-15-25(4)17-30(18-27)36(37,38)39)34-13-11-31(20-40-34)44-14-6-7-35(42)43/h8-13,15-20,23H,6-7,14,21-22H2,1-5H3,(H,42,43).
What are the key properties of 4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?
4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid has a molecular weight of 604.71 g/mol, XLogP of 9.27, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 70641922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).