3-[[4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

C28H24F3N3O6S — CID 10077065

IUPAC3-[[4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)n(Cc3ccc(C(=O)NCCC(=O)O)cc3)n2)cc1
InChIInChI=1S/C28H24F3N3O6S/c1-41(38,39)23-12-8-19(9-13-23)24-16-25(20-6-10-22(11-7-20)40-28(29,30)31)34(33-24)17-18-2-4-21(5-3-18)27(37)32-15-14-26(35)36/h2-13,16H,14-15,17H2,1H3,(H,32,37)(H,35,36)
InChIKeyNMFRMPHVGDZOJQ-UHFFFAOYSA-N
MW587.58 g/mol
LogP4.77
Rot. Bonds10

About 3-[[4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 10077065) has the molecular formula C28H24F3N3O6S and a molecular weight of 587.58 g/mol. Its IUPAC name is 3-[[4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID10077065
Molecular FormulaC28H24F3N3O6S
Molecular Weight587.58 g/mol
Exact Mass587.13
IUPAC Name3-[[4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)n(Cc3ccc(C(=O)NCCC(=O)O)cc3)n2)cc1
InChIInChI=1S/C28H24F3N3O6S/c1-41(38,39)23-12-8-19(9-13-23)24-16-25(20-6-10-22(11-7-20)40-28(29,30)31)34(33-24)17-18-2-4-21(5-3-18)27(37)32-15-14-26(35)36/h2-13,16H,14-15,17H2,1H3,(H,32,37)(H,35,36)
InChIKeyNMFRMPHVGDZOJQ-UHFFFAOYSA-N
XLogP4.77
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.58
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 10077065) is 3-[[4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is CS(=O)(=O)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)n(Cc3ccc(C(=O)NCCC(=O)O)cc3)n2)cc1.
What is the InChIKey of 3-[[4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is NMFRMPHVGDZOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O6S/c1-41(38,39)23-12-8-19(9-13-23)24-16-25(20-6-10-22(11-7-20)40-28(29,30)31)34(33-24)17-18-2-4-21(5-3-18)27(37)32-15-14-26(35)36/h2-13,16H,14-15,17H2,1H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 587.58 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10077065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).