2,2,2-trifluoroacetic acid;(2S)-2-[3-[6-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

C28H25F6N5O4 — CID 127052413

About 2,2,2-trifluoroacetic acid;(2S)-2-[3-[6-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

2,2,2-trifluoroacetic acid;(2S)-2-[3-[6-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 127052413) has the molecular formula C28H25F6N5O4 and a molecular weight of 609.53 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;(2S)-2-[3-[6-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoroacetic acid;(2S)-2-[3-[6-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
• PubChem CID: 127052413
• Molecular Formula: C28H25F6N5O4
• Molecular Weight: 609.53 g/mol
• Exact Mass: 609.18
• IUPAC Name: 2,2,2-trifluoroacetic acid;(2S)-2-[3-[6-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCCc4ccc(C(F)(F)F)cc4)ccc3c2)no1
• InChI: InChI=1S/C26H24F3N5O2.C2HF3O2/c27-26(28,29)20-8-3-16(4-9-20)11-13-35-21-10-7-17-14-19(6-5-18(17)15-21)23-32-24(36-33-23)22-2-1-12-34(22)25(30)31;3-2(4,5)1(6)7/h3-10,14-15,22H,1-2,11-13H2,(H3,30,31);(H,6,7)/t22-;/m0./s1
• InChIKey: MYLKVVMLCYIJKF-FTBISJDPSA-N
• XLogP: 6.19
• TPSA: 138.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.53
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;(2S)-2-[3-[6-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?

The IUPAC name of 2,2,2-trifluoroacetic acid;(2S)-2-[3-[6-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 127052413) is 2,2,2-trifluoroacetic acid;(2S)-2-[3-[6-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

What is the SMILES notation for 2,2,2-trifluoroacetic acid;(2S)-2-[3-[6-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?

The canonical SMILES for 2,2,2-trifluoroacetic acid;(2S)-2-[3-[6-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is O=C(O)C(F)(F)F.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCCc4ccc(C(F)(F)F)cc4)ccc3c2)no1.

What is the InChIKey of 2,2,2-trifluoroacetic acid;(2S)-2-[3-[6-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?

The InChIKey is MYLKVVMLCYIJKF-FTBISJDPSA-N. The full InChI is InChI=1S/C26H24F3N5O2.C2HF3O2/c27-26(28,29)20-8-3-16(4-9-20)11-13-35-21-10-7-17-14-19(6-5-18(17)15-21)23-32-24(36-33-23)22-2-1-12-34(22)25(30)31;3-2(4,5)1(6)7/h3-10,14-15,22H,1-2,11-13H2,(H3,30,31);(H,6,7)/t22-;/m0./s1.

What are the key properties of 2,2,2-trifluoroacetic acid;(2S)-2-[3-[6-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?

2,2,2-trifluoroacetic acid;(2S)-2-[3-[6-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 609.53 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroacetic acid;(2S)-2-[3-[6-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 127052413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).