2-methyl-2-[2-methyl-4-[3-[5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propanoyl]phenoxy]propanoic acid

C27H28F3NO4S — CID 67418013

IUPAC2-methyl-2-[2-methyl-4-[3-[5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propanoyl]phenoxy]propanoic acid
SMILESCc1cc(C(=O)CCc2nc(-c3ccccc3C(F)(F)F)sc2C(C)C)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H28F3NO4S/c1-15(2)23-20(31-24(36-23)18-8-6-7-9-19(18)27(28,29)30)11-12-21(32)17-10-13-22(16(3)14-17)35-26(4,5)25(33)34/h6-10,13-15H,11-12H2,1-5H3,(H,33,34)
InChIKeyKODPVEPQBLQSAO-UHFFFAOYSA-N
MW519.59 g/mol
LogP7.32
Rot. Bonds9

About 2-methyl-2-[2-methyl-4-[3-[5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propanoyl]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[3-[5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propanoyl]phenoxy]propanoic acid (PubChem CID 67418013) has the molecular formula C27H28F3NO4S and a molecular weight of 519.59 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[3-[5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propanoyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[3-[5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propanoyl]phenoxy]propanoic acid
PubChem CID67418013
Molecular FormulaC27H28F3NO4S
Molecular Weight519.59 g/mol
Exact Mass519.17
IUPAC Name2-methyl-2-[2-methyl-4-[3-[5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propanoyl]phenoxy]propanoic acid
SMILESCc1cc(C(=O)CCc2nc(-c3ccccc3C(F)(F)F)sc2C(C)C)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H28F3NO4S/c1-15(2)23-20(31-24(36-23)18-8-6-7-9-19(18)27(28,29)30)11-12-21(32)17-10-13-22(16(3)14-17)35-26(4,5)25(33)34/h6-10,13-15H,11-12H2,1-5H3,(H,33,34)
InChIKeyKODPVEPQBLQSAO-UHFFFAOYSA-N
XLogP7.32
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 67418252
[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl] ethaneperoxoate
CID 87392228
O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate
CID 87723147
ethyl 2-[4-[3-[4-hexyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]acetate
CID 67419538
2-[4-[3-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 69069807
2-[4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-propylphenoxy]acetic acid
CID 67153682
2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 69077731
3-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-3-methylbutan-2-one
CID 58230308
2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 52911588
2-[4-[3-[4-[[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 69071668
2-methyl-2-[2-methyl-4-[3-[3-(4-methylphenyl)-1-propan-2-ylpyrazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 58230292
2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 67417787

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[3-[5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propanoyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[3-[5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propanoyl]phenoxy]propanoic acid (CID 67418013) is 2-methyl-2-[2-methyl-4-[3-[5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propanoyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[3-[5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propanoyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[3-[5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propanoyl]phenoxy]propanoic acid is Cc1cc(C(=O)CCc2nc(-c3ccccc3C(F)(F)F)sc2C(C)C)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[3-[5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propanoyl]phenoxy]propanoic acid?
The InChIKey is KODPVEPQBLQSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO4S/c1-15(2)23-20(31-24(36-23)18-8-6-7-9-19(18)27(28,29)30)11-12-21(32)17-10-13-22(16(3)14-17)35-26(4,5)25(33)34/h6-10,13-15H,11-12H2,1-5H3,(H,33,34).
What are the key properties of 2-methyl-2-[2-methyl-4-[3-[5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propanoyl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[3-[5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propanoyl]phenoxy]propanoic acid has a molecular weight of 519.59 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[3-[5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propanoyl]phenoxy]propanoic acid is sourced from PubChem (CID 67418013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).