3-[[4-[4,4,4-trifluoro-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]butyl]benzoyl]amino]propanoic acid

C24H22F6N4O3 — CID 57391686

About 3-[[4-[4,4,4-trifluoro-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]butyl]benzoyl]amino]propanoic acid

3-[[4-[4,4,4-trifluoro-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]butyl]benzoyl]amino]propanoic acid (PubChem CID 57391686) has the molecular formula C24H22F6N4O3 and a molecular weight of 528.45 g/mol. Its IUPAC name is 3-[[4-[4,4,4-trifluoro-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[4,4,4-trifluoro-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]butyl]benzoyl]amino]propanoic acid
• PubChem CID: 57391686
• Molecular Formula: C24H22F6N4O3
• Molecular Weight: 528.45 g/mol
• Exact Mass: 528.16
• IUPAC Name: 3-[[4-[4,4,4-trifluoro-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]butyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(C(CCC(F)(F)F)Nc2cnn(-c3ccc(C(F)(F)F)cc3)c2)cc1
• InChI: InChI=1S/C24H22F6N4O3/c25-23(26,27)11-9-20(15-1-3-16(4-2-15)22(37)31-12-10-21(35)36)33-18-13-32-34(14-18)19-7-5-17(6-8-19)24(28,29)30/h1-8,13-14,20,33H,9-12H2,(H,31,37)(H,35,36)
• InChIKey: ZBMZGBGZOQFXEP-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.45
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4,4,4-trifluoro-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]butyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[4,4,4-trifluoro-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]butyl]benzoyl]amino]propanoic acid (CID 57391686) is 3-[[4-[4,4,4-trifluoro-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]butyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[4,4,4-trifluoro-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]butyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[4,4,4-trifluoro-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]butyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C(CCC(F)(F)F)Nc2cnn(-c3ccc(C(F)(F)F)cc3)c2)cc1.

What is the InChIKey of 3-[[4-[4,4,4-trifluoro-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]butyl]benzoyl]amino]propanoic acid?

The InChIKey is ZBMZGBGZOQFXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N4O3/c25-23(26,27)11-9-20(15-1-3-16(4-2-15)22(37)31-12-10-21(35)36)33-18-13-32-34(14-18)19-7-5-17(6-8-19)24(28,29)30/h1-8,13-14,20,33H,9-12H2,(H,31,37)(H,35,36).

What are the key properties of 3-[[4-[4,4,4-trifluoro-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]butyl]benzoyl]amino]propanoic acid?

3-[[4-[4,4,4-trifluoro-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]butyl]benzoyl]amino]propanoic acid has a molecular weight of 528.45 g/mol, XLogP of 5.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4,4,4-trifluoro-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 57391686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).