3-[[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid

C30H28F3NO3 — CID 24829997

About 3-[[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid

3-[[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid (PubChem CID 24829997) has the molecular formula C30H28F3NO3 and a molecular weight of 507.55 g/mol. Its IUPAC name is 3-[[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
• PubChem CID: 24829997
• Molecular Formula: C30H28F3NO3
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.20
• IUPAC Name: 3-[[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(C2(c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC3CCC2C3)cc1
• InChI: InChI=1S/C30H28F3NO3/c31-30(32,33)25-13-4-21(5-14-25)20-2-9-23(10-3-20)29(18-19-1-8-26(29)17-19)24-11-6-22(7-12-24)28(37)34-16-15-27(35)36/h2-7,9-14,19,26H,1,8,15-18H2,(H,34,37)(H,35,36)
• InChIKey: XAKDBLGRODHFGE-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid (CID 24829997) is 3-[[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C2(c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC3CCC2C3)cc1.

What is the InChIKey of 3-[[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?

The InChIKey is XAKDBLGRODHFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3NO3/c31-30(32,33)25-13-4-21(5-14-25)20-2-9-23(10-3-20)29(18-19-1-8-26(29)17-19)24-11-6-22(7-12-24)28(37)34-16-15-27(35)36/h2-7,9-14,19,26H,1,8,15-18H2,(H,34,37)(H,35,36).

What are the key properties of 3-[[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?

3-[[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid has a molecular weight of 507.55 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24829997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).