3-[[4-[2-(2-methylpyrazol-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid

C29H26F3N3O4 — CID 11851547

IUPAC3-[[4-[2-(2-methylpyrazol-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESCn1nccc1C(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1cccc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C29H26F3N3O4/c1-35-26(13-16-34-35)25(17-19-5-7-21(8-6-19)28(38)33-15-14-27(36)37)23-4-2-3-22(18-23)20-9-11-24(12-10-20)39-29(30,31)32/h2-13,16,18,25H,14-15,17H2,1H3,(H,33,38)(H,36,37)
InChIKeyCVZUDZHZRVITJF-UHFFFAOYSA-N
MW537.54 g/mol
LogP5.56
Rot. Bonds10

About 3-[[4-[2-(2-methylpyrazol-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[2-(2-methylpyrazol-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 11851547) has the molecular formula C29H26F3N3O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is 3-[[4-[2-(2-methylpyrazol-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(2-methylpyrazol-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
PubChem CID11851547
Molecular FormulaC29H26F3N3O4
Molecular Weight537.54 g/mol
Exact Mass537.19
IUPAC Name3-[[4-[2-(2-methylpyrazol-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESCn1nccc1C(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1cccc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C29H26F3N3O4/c1-35-26(13-16-34-35)25(17-19-5-7-21(8-6-19)28(38)33-15-14-27(36)37)23-4-2-3-22(18-23)20-9-11-24(12-10-20)39-29(30,31)32/h2-13,16,18,25H,14-15,17H2,1H3,(H,33,38)(H,36,37)
InChIKeyCVZUDZHZRVITJF-UHFFFAOYSA-N
XLogP5.56
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Palupiprant
CID 56944705
Pf-06291874
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3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
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2-(4-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)acetic acid
CID 10076914
3-(4-(1-(3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid
CID 10461326
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2-Methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2-methylpyrazol-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-(2-methylpyrazol-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid (CID 11851547) is 3-[[4-[2-(2-methylpyrazol-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(2-methylpyrazol-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-(2-methylpyrazol-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid is Cn1nccc1C(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1cccc(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-[[4-[2-(2-methylpyrazol-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is CVZUDZHZRVITJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O4/c1-35-26(13-16-34-35)25(17-19-5-7-21(8-6-19)28(38)33-15-14-27(36)37)23-4-2-3-22(18-23)20-9-11-24(12-10-20)39-29(30,31)32/h2-13,16,18,25H,14-15,17H2,1H3,(H,33,38)(H,36,37).
What are the key properties of 3-[[4-[2-(2-methylpyrazol-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[2-(2-methylpyrazol-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 537.54 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(2-methylpyrazol-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11851547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).