2-[4-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]cyclohexyl]acetic acid

C24H23F3N2O2S — CID 25127103

IUPAC2-[4-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3csc(Nc4ccccc4C(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C24H23F3N2O2S/c25-24(26,27)19-3-1-2-4-20(19)28-23-29-21(14-32-23)18-11-9-17(10-12-18)16-7-5-15(6-8-16)13-22(30)31/h1-4,9-12,14-16H,5-8,13H2,(H,28,29)(H,30,31)
InChIKeyMWPJYBGHBDSSMV-UHFFFAOYSA-N
MW460.52 g/mol
LogP7.32
Rot. Bonds6

About 2-[4-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 25127103) has the molecular formula C24H23F3N2O2S and a molecular weight of 460.52 g/mol. Its IUPAC name is 2-[4-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]cyclohexyl]acetic acid
PubChem CID25127103
Molecular FormulaC24H23F3N2O2S
Molecular Weight460.52 g/mol
Exact Mass460.14
IUPAC Name2-[4-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3csc(Nc4ccccc4C(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C24H23F3N2O2S/c25-24(26,27)19-3-1-2-4-20(19)28-23-29-21(14-32-23)18-11-9-17(10-12-18)16-7-5-15(6-8-16)13-22(30)31/h1-4,9-12,14-16H,5-8,13H2,(H,28,29)(H,30,31)
InChIKeyMWPJYBGHBDSSMV-UHFFFAOYSA-N
XLogP7.32
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]cyclohexyl]acetic acid (CID 25127103) is 2-[4-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3csc(Nc4ccccc4C(F)(F)F)n3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is MWPJYBGHBDSSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O2S/c25-24(26,27)19-3-1-2-4-20(19)28-23-29-21(14-32-23)18-11-9-17(10-12-18)16-7-5-15(6-8-16)13-22(30)31/h1-4,9-12,14-16H,5-8,13H2,(H,28,29)(H,30,31).
What are the key properties of 2-[4-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 460.52 g/mol, XLogP of 7.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 25127103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).