3,3,3-trifluoro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]propanoic acid

C24H17F8N3O3 — CID 58921639

About 3,3,3-trifluoro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]propanoic acid

3,3,3-trifluoro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]propanoic acid (PubChem CID 58921639) has the molecular formula C24H17F8N3O3 and a molecular weight of 547.40 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]propanoic acid
• PubChem CID: 58921639
• Molecular Formula: C24H17F8N3O3
• Molecular Weight: 547.40 g/mol
• Exact Mass: 547.11
• IUPAC Name: 3,3,3-trifluoro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]propanoic acid
• SMILES: O=C(NC(C(=O)O)C(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1
• InChI: InChI=1S/C24H17F8N3O3/c25-16-6-7-18(33-12-16)22(11-13-4-2-1-3-5-13,14-8-15(23(27,28)29)10-17(26)9-14)35-21(38)34-19(20(36)37)24(30,31)32/h1-10,12,19H,11H2,(H,36,37)(H2,34,35,38)/t19?,22-/m0/s1
• InChIKey: CNSUGYKCXLNDND-BPARTEKVSA-N
• XLogP: 5.18
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.40
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]propanoic acid?

The IUPAC name of 3,3,3-trifluoro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]propanoic acid (CID 58921639) is 3,3,3-trifluoro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]propanoic acid.

What is the SMILES notation for 3,3,3-trifluoro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]propanoic acid?

The canonical SMILES for 3,3,3-trifluoro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]propanoic acid is O=C(NC(C(=O)O)C(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1.

What is the InChIKey of 3,3,3-trifluoro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]propanoic acid?

The InChIKey is CNSUGYKCXLNDND-BPARTEKVSA-N. The full InChI is InChI=1S/C24H17F8N3O3/c25-16-6-7-18(33-12-16)22(11-13-4-2-1-3-5-13,14-8-15(23(27,28)29)10-17(26)9-14)35-21(38)34-19(20(36)37)24(30,31)32/h1-10,12,19H,11H2,(H,36,37)(H2,34,35,38)/t19?,22-/m0/s1.

What are the key properties of 3,3,3-trifluoro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]propanoic acid?

3,3,3-trifluoro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]propanoic acid has a molecular weight of 547.40 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 58921639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).