2-[2-methyl-4-[2-[pentyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethoxy]phenoxy]propanoic acid

C27H31F3N2O4S — CID 154458460

IUPAC2-[2-methyl-4-[2-[pentyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethoxy]phenoxy]propanoic acid
SMILESCCCCCN(CCOc1ccc(OC(C)C(=O)O)c(C)c1)c1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C27H31F3N2O4S/c1-4-5-6-13-32(14-15-35-22-11-12-24(18(2)16-22)36-19(3)25(33)34)26-31-23(17-37-26)20-7-9-21(10-8-20)27(28,29)30/h7-12,16-17,19H,4-6,13-15H2,1-3H3,(H,33,34)
InChIKeyRRUVWTACNLKMLR-UHFFFAOYSA-N
MW536.62 g/mol
LogP7.06
Rot. Bonds13

About 2-[2-methyl-4-[2-[pentyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethoxy]phenoxy]propanoic acid

2-[2-methyl-4-[2-[pentyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethoxy]phenoxy]propanoic acid (PubChem CID 154458460) has the molecular formula C27H31F3N2O4S and a molecular weight of 536.62 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-[pentyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-[pentyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethoxy]phenoxy]propanoic acid
PubChem CID154458460
Molecular FormulaC27H31F3N2O4S
Molecular Weight536.62 g/mol
Exact Mass536.20
IUPAC Name2-[2-methyl-4-[2-[pentyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethoxy]phenoxy]propanoic acid
SMILESCCCCCN(CCOc1ccc(OC(C)C(=O)O)c(C)c1)c1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C27H31F3N2O4S/c1-4-5-6-13-32(14-15-35-22-11-12-24(18(2)16-22)36-19(3)25(33)34)26-31-23(17-37-26)20-7-9-21(10-8-20)27(28,29)30/h7-12,16-17,19H,4-6,13-15H2,1-3H3,(H,33,34)
InChIKeyRRUVWTACNLKMLR-UHFFFAOYSA-N
XLogP7.06
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-methyl-4-[2-[pentyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethoxy]phenoxy]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide
CID 19194806
2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
CID 21109217
2-[2-methyl-4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid
CID 16734234
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 19196934
2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
CID 21109187
4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide
CID 23798248
ethane;2-[2-methyl-4-[4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid
CID 143460163
2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
CID 10303141
2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid
CID 67146537
2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 67418251
3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
CID 67489219
2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
CID 54586870

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-[pentyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethoxy]phenoxy]propanoic acid?
The IUPAC name of 2-[2-methyl-4-[2-[pentyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethoxy]phenoxy]propanoic acid (CID 154458460) is 2-[2-methyl-4-[2-[pentyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-[pentyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-methyl-4-[2-[pentyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethoxy]phenoxy]propanoic acid is CCCCCN(CCOc1ccc(OC(C)C(=O)O)c(C)c1)c1nc(-c2ccc(C(F)(F)F)cc2)cs1.
What is the InChIKey of 2-[2-methyl-4-[2-[pentyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethoxy]phenoxy]propanoic acid?
The InChIKey is RRUVWTACNLKMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O4S/c1-4-5-6-13-32(14-15-35-22-11-12-24(18(2)16-22)36-19(3)25(33)34)26-31-23(17-37-26)20-7-9-21(10-8-20)27(28,29)30/h7-12,16-17,19H,4-6,13-15H2,1-3H3,(H,33,34).
What are the key properties of 2-[2-methyl-4-[2-[pentyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethoxy]phenoxy]propanoic acid?
2-[2-methyl-4-[2-[pentyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethoxy]phenoxy]propanoic acid has a molecular weight of 536.62 g/mol, XLogP of 7.06, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-[pentyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethoxy]phenoxy]propanoic acid is sourced from PubChem (CID 154458460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).