2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-sulfanylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C25H25F3N2O4S — CID 86578515

About 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-sulfanylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-sulfanylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86578515) has the molecular formula C25H25F3N2O4S and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-sulfanylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-sulfanylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 86578515
• Molecular Formula: C25H25F3N2O4S
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.15
• IUPAC Name: 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-sulfanylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC(C)(C)OC(C(=O)O)c1c(C(F)(F)F)ccc(-n2cc(S)cn2)c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C25H25F3N2O4S/c1-24(2,3)34-22(23(31)32)21-17(25(26,27)28)7-8-18(30-13-16(35)12-29-30)20(21)15-6-9-19-14(11-15)5-4-10-33-19/h6-9,11-13,22,35H,4-5,10H2,1-3H3,(H,31,32)
• InChIKey: XUKVUVKZKGEOIC-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 73.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-sulfanylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-sulfanylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86578515) is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-sulfanylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-sulfanylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-sulfanylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(C)(C)OC(C(=O)O)c1c(C(F)(F)F)ccc(-n2cc(S)cn2)c1-c1ccc2c(c1)CCCO2.

What is the InChIKey of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-sulfanylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is XUKVUVKZKGEOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O4S/c1-24(2,3)34-22(23(31)32)21-17(25(26,27)28)7-8-18(30-13-16(35)12-29-30)20(21)15-6-9-19-14(11-15)5-4-10-33-19/h6-9,11-13,22,35H,4-5,10H2,1-3H3,(H,31,32).

What are the key properties of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-sulfanylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-sulfanylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 506.55 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-sulfanylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86578515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).