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

C25H26F3NO3S — CID 10310957

IUPAC3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid
SMILESCc1cc(COCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)ccc1CCC(=O)O
InChIInChI=1S/C25H26F3NO3S/c1-15(2)23-21(33-24(29-23)19-6-9-20(10-7-19)25(26,27)28)14-32-13-17-4-5-18(16(3)12-17)8-11-22(30)31/h4-7,9-10,12,15H,8,11,13-14H2,1-3H3,(H,30,31)
InChIKeySPJLFIBXSOFWMO-UHFFFAOYSA-N
MW477.55 g/mol
LogP6.99
Rot. Bonds9

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

3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid (PubChem CID 10310957) has the molecular formula C25H26F3NO3S and a molecular weight of 477.55 g/mol. Its IUPAC name is 3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid
PubChem CID10310957
Molecular FormulaC25H26F3NO3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid
SMILESCc1cc(COCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)ccc1CCC(=O)O
InChIInChI=1S/C25H26F3NO3S/c1-15(2)23-21(33-24(29-23)19-6-9-20(10-7-19)25(26,27)28)14-32-13-17-4-5-18(16(3)12-17)8-11-22(30)31/h4-7,9-10,12,15H,8,11,13-14H2,1-3H3,(H,30,31)
InChIKeySPJLFIBXSOFWMO-UHFFFAOYSA-N
XLogP6.99
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid (CID 10310957) is 3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid is Cc1cc(COCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid?
The InChIKey is SPJLFIBXSOFWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3S/c1-15(2)23-21(33-24(29-23)19-6-9-20(10-7-19)25(26,27)28)14-32-13-17-4-5-18(16(3)12-17)8-11-22(30)31/h4-7,9-10,12,15H,8,11,13-14H2,1-3H3,(H,30,31).
What are the key properties of 3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid?
3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid has a molecular weight of 477.55 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 10310957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).