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

C26H28F3NO3S — CID 10174336

IUPAC3-[2-methyl-4-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid
SMILESCc1cc(OC[C@@H](C)c2nc(-c3ccc(C(F)(F)F)cc3)sc2C(C)C)ccc1CCC(=O)O
InChIInChI=1S/C26H28F3NO3S/c1-15(2)24-23(30-25(34-24)19-5-9-20(10-6-19)26(27,28)29)17(4)14-33-21-11-7-18(16(3)13-21)8-12-22(31)32/h5-7,9-11,13,15,17H,8,12,14H2,1-4H3,(H,31,32)/t17-/m1/s1
InChIKeyOCKRLBXBTXAWGO-QGZVFWFLSA-N
MW491.58 g/mol
LogP7.46
Rot. Bonds9

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

3-[2-methyl-4-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid (PubChem CID 10174336) has the molecular formula C26H28F3NO3S and a molecular weight of 491.58 g/mol. Its IUPAC name is 3-[2-methyl-4-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid
PubChem CID10174336
Molecular FormulaC26H28F3NO3S
Molecular Weight491.58 g/mol
Exact Mass491.17
IUPAC Name3-[2-methyl-4-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid
SMILESCc1cc(OC[C@@H](C)c2nc(-c3ccc(C(F)(F)F)cc3)sc2C(C)C)ccc1CCC(=O)O
InChIInChI=1S/C26H28F3NO3S/c1-15(2)24-23(30-25(34-24)19-5-9-20(10-6-19)26(27,28)29)17(4)14-33-21-11-7-18(16(3)13-21)8-12-22(31)32/h5-7,9-11,13,15,17H,8,12,14H2,1-4H3,(H,31,32)/t17-/m1/s1
InChIKeyOCKRLBXBTXAWGO-QGZVFWFLSA-N
XLogP7.46
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 57.46
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-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid (CID 10174336) is 3-[2-methyl-4-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid is Cc1cc(OC[C@@H](C)c2nc(-c3ccc(C(F)(F)F)cc3)sc2C(C)C)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid?
The InChIKey is OCKRLBXBTXAWGO-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H28F3NO3S/c1-15(2)24-23(30-25(34-24)19-5-9-20(10-6-19)26(27,28)29)17(4)14-33-21-11-7-18(16(3)13-21)8-12-22(31)32/h5-7,9-11,13,15,17H,8,12,14H2,1-4H3,(H,31,32)/t17-/m1/s1.
What are the key properties of 3-[2-methyl-4-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid?
3-[2-methyl-4-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid has a molecular weight of 491.58 g/mol, XLogP of 7.46, 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-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 10174336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).