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

C26H26F3NO3S — CID 16734538

IUPAC3-[5-cyclopropyl-2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid
SMILESCc1cc(OCCCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c(C2CC2)cc1CCC(=O)O
InChIInChI=1S/C26H26F3NO3S/c1-16-13-23(21(17-4-5-17)14-19(16)8-11-25(31)32)33-12-2-3-24-30-22(15-34-24)18-6-9-20(10-7-18)26(27,28)29/h6-7,9-10,13-15,17H,2-5,8,11-12H2,1H3,(H,31,32)
InChIKeyFAYLVPBAJPCNSW-UHFFFAOYSA-N
MW489.56 g/mol
LogP7.04
Rot. Bonds10

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

3-[5-cyclopropyl-2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid (PubChem CID 16734538) has the molecular formula C26H26F3NO3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 3-[5-cyclopropyl-2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-cyclopropyl-2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid
PubChem CID16734538
Molecular FormulaC26H26F3NO3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name3-[5-cyclopropyl-2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid
SMILESCc1cc(OCCCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c(C2CC2)cc1CCC(=O)O
InChIInChI=1S/C26H26F3NO3S/c1-16-13-23(21(17-4-5-17)14-19(16)8-11-25(31)32)33-12-2-3-24-30-22(15-34-24)18-6-9-20(10-7-18)26(27,28)29/h6-7,9-10,13-15,17H,2-5,8,11-12H2,1H3,(H,31,32)
InChIKeyFAYLVPBAJPCNSW-UHFFFAOYSA-N
XLogP7.04
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid?
The IUPAC name of 3-[5-cyclopropyl-2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid (CID 16734538) is 3-[5-cyclopropyl-2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[5-cyclopropyl-2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[5-cyclopropyl-2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid is Cc1cc(OCCCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c(C2CC2)cc1CCC(=O)O.
What is the InChIKey of 3-[5-cyclopropyl-2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid?
The InChIKey is FAYLVPBAJPCNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3S/c1-16-13-23(21(17-4-5-17)14-19(16)8-11-25(31)32)33-12-2-3-24-30-22(15-34-24)18-6-9-20(10-7-18)26(27,28)29/h6-7,9-10,13-15,17H,2-5,8,11-12H2,1H3,(H,31,32).
What are the key properties of 3-[5-cyclopropyl-2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid?
3-[5-cyclopropyl-2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid has a molecular weight of 489.56 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 16734538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).