2-[3-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]acetic acid

C22H20F3NO3S — CID 10194872

IUPAC2-[3-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]acetic acid
SMILESCc1sc(-c2ccc(C(F)(F)F)cc2)nc1[C@@H](C)COc1cccc(CC(=O)O)c1
InChIInChI=1S/C22H20F3NO3S/c1-13(12-29-18-5-3-4-15(10-18)11-19(27)28)20-14(2)30-21(26-20)16-6-8-17(9-7-16)22(23,24)25/h3-10,13H,11-12H2,1-2H3,(H,27,28)/t13-/m0/s1
InChIKeyGABQLUPQKFUVBP-ZDUSSCGKSA-N
MW435.47 g/mol
LogP5.95
Rot. Bonds7

About 2-[3-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]acetic acid

2-[3-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]acetic acid (PubChem CID 10194872) has the molecular formula C22H20F3NO3S and a molecular weight of 435.47 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]acetic acid
PubChem CID10194872
Molecular FormulaC22H20F3NO3S
Molecular Weight435.47 g/mol
Exact Mass435.11
IUPAC Name2-[3-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]acetic acid
SMILESCc1sc(-c2ccc(C(F)(F)F)cc2)nc1[C@@H](C)COc1cccc(CC(=O)O)c1
InChIInChI=1S/C22H20F3NO3S/c1-13(12-29-18-5-3-4-15(10-18)11-19(27)28)20-14(2)30-21(26-20)16-6-8-17(9-7-16)22(23,24)25/h3-10,13H,11-12H2,1-2H3,(H,27,28)/t13-/m0/s1
InChIKeyGABQLUPQKFUVBP-ZDUSSCGKSA-N
XLogP5.95
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]acetic acid (CID 10194872) is 2-[3-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]acetic acid is Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1[C@@H](C)COc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]acetic acid?
The InChIKey is GABQLUPQKFUVBP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20F3NO3S/c1-13(12-29-18-5-3-4-15(10-18)11-19(27)28)20-14(2)30-21(26-20)16-6-8-17(9-7-16)22(23,24)25/h3-10,13H,11-12H2,1-2H3,(H,27,28)/t13-/m0/s1.
What are the key properties of 2-[3-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]acetic acid?
2-[3-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]acetic acid has a molecular weight of 435.47 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]acetic acid is sourced from PubChem (CID 10194872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).