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

C36H38F3N3O5S — CID 69069807

IUPAC2-[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
SMILESCOc1ccccc1N1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)sc2CCC(=O)c2ccc(OC(C)(C)C(=O)O)c(C)c2)CC1
InChIInChI=1S/C36H38F3N3O5S/c1-23-21-25(11-15-30(23)47-35(2,3)34(44)45)29(43)14-16-32-27(40-33(48-32)24-9-12-26(13-10-24)36(37,38)39)22-41-17-19-42(20-18-41)28-7-5-6-8-31(28)46-4/h5-13,15,21H,14,16-20,22H2,1-4H3,(H,44,45)
InChIKeyKCLPJFPNIQXZFI-UHFFFAOYSA-N
MW681.78 g/mol
LogP7.53
Rot. Bonds12

About 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

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 (PubChem CID 69069807) has the molecular formula C36H38F3N3O5S and a molecular weight of 681.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID69069807
Molecular FormulaC36H38F3N3O5S
Molecular Weight681.78 g/mol
Exact Mass681.25
IUPAC Name2-[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
SMILESCOc1ccccc1N1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)sc2CCC(=O)c2ccc(OC(C)(C)C(=O)O)c(C)c2)CC1
InChIInChI=1S/C36H38F3N3O5S/c1-23-21-25(11-15-30(23)47-35(2,3)34(44)45)29(43)14-16-32-27(40-33(48-32)24-9-12-26(13-10-24)36(37,38)39)22-41-17-19-42(20-18-41)28-7-5-6-8-31(28)46-4/h5-13,15,21H,14,16-20,22H2,1-4H3,(H,44,45)
InChIKeyKCLPJFPNIQXZFI-UHFFFAOYSA-N
XLogP7.53
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.78
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[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
2-methyl-2-[2-methyl-4-[3-[2-[4-(trifluoromethyl)phenyl]-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate
CID 150575960
2-[4-[3-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]propanoic acid
CID 69077844
2-[4-[2-[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 21109220
3-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-3-methylbutan-2-one
CID 58230308
2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 67417787
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
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-[[(2-methoxyphenyl)methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 58907104
2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 21109315
2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 67418251

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1N1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)sc2CCC(=O)c2ccc(OC(C)(C)C(=O)O)c(C)c2)CC1.
What is the InChIKey of 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?
The InChIKey is KCLPJFPNIQXZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3N3O5S/c1-23-21-25(11-15-30(23)47-35(2,3)34(44)45)29(43)14-16-32-27(40-33(48-32)24-9-12-26(13-10-24)36(37,38)39)22-41-17-19-42(20-18-41)28-7-5-6-8-31(28)46-4/h5-13,15,21H,14,16-20,22H2,1-4H3,(H,44,45).
What are the key properties of 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?
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 has a molecular weight of 681.78 g/mol, XLogP of 7.53, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69069807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).