(2S)-2-amino-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-(3,4,5-trifluorophenyl)propanamide;bis(2,2,2-trifluoroacetic acid)

C25H17F12N3O6 — CID 25141925

About (2S)-2-amino-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-(3,4,5-trifluorophenyl)propanamide;bis(2,2,2-trifluoroacetic acid)

(2S)-2-amino-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-(3,4,5-trifluorophenyl)propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 25141925) has the molecular formula C25H17F12N3O6 and a molecular weight of 683.40 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-(3,4,5-trifluorophenyl)propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-(3,4,5-trifluorophenyl)propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 25141925
• Molecular Formula: C25H17F12N3O6
• Molecular Weight: 683.40 g/mol
• Exact Mass: 683.09
• IUPAC Name: (2S)-2-amino-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-(3,4,5-trifluorophenyl)propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: N[C@@H](Cc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)Nc1cc(F)c(F)c(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H15F6N3O2.2C2HF3O2/c22-15-8-13(9-16(23)19(15)24)30-20(31)17(28)7-11-1-4-14(5-2-11)32-18-6-3-12(10-29-18)21(25,26)27;2*3-2(4,5)1(6)7/h1-6,8-10,17H,7,28H2,(H,30,31);2*(H,6,7)/t17-;;/m0../s1
• InChIKey: IYULBWSPSTWMDE-RMRYJAPISA-N
• XLogP: 6.09
• TPSA: 151.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.40
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-(3,4,5-trifluorophenyl)propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-2-amino-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-(3,4,5-trifluorophenyl)propanamide;bis(2,2,2-trifluoroacetic acid) (CID 25141925) is (2S)-2-amino-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-(3,4,5-trifluorophenyl)propanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-2-amino-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-(3,4,5-trifluorophenyl)propanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-2-amino-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-(3,4,5-trifluorophenyl)propanamide;bis(2,2,2-trifluoroacetic acid) is N[C@@H](Cc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)Nc1cc(F)c(F)c(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-(3,4,5-trifluorophenyl)propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IYULBWSPSTWMDE-RMRYJAPISA-N. The full InChI is InChI=1S/C21H15F6N3O2.2C2HF3O2/c22-15-8-13(9-16(23)19(15)24)30-20(31)17(28)7-11-1-4-14(5-2-11)32-18-6-3-12(10-29-18)21(25,26)27;2*3-2(4,5)1(6)7/h1-6,8-10,17H,7,28H2,(H,30,31);2*(H,6,7)/t17-;;/m0../s1.

What are the key properties of (2S)-2-amino-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-(3,4,5-trifluorophenyl)propanamide;bis(2,2,2-trifluoroacetic acid)?

(2S)-2-amino-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-(3,4,5-trifluorophenyl)propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 683.40 g/mol, XLogP of 6.09, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-(3,4,5-trifluorophenyl)propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 25141925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).