(2S)-2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid

C34H38F3N5O4 — CID 127049302

About (2S)-2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid

(2S)-2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 127049302) has the molecular formula C34H38F3N5O4 and a molecular weight of 637.70 g/mol. Its IUPAC name is (2S)-2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 127049302
• Molecular Formula: C34H38F3N5O4
• Molecular Weight: 637.70 g/mol
• Exact Mass: 637.29
• IUPAC Name: (2S)-2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCc4ccc5c(c4)C(C)(C)CCC5(C)C)ccc3c2)no1
• InChI: InChI=1S/C32H37N5O2.C2HF3O2/c1-31(2)13-14-32(3,4)26-16-20(7-12-25(26)31)19-38-24-11-10-21-17-23(9-8-22(21)18-24)28-35-29(39-36-28)27-6-5-15-37(27)30(33)34;3-2(4,5)1(6)7/h7-12,16-18,27H,5-6,13-15,19H2,1-4H3,(H3,33,34);(H,6,7)/t27-;/m0./s1
• InChIKey: SZPWIYJTZCNGFV-YCBFMBTMSA-N
• XLogP: 7.48
• TPSA: 138.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.70
LogP ≤ 5	7.48
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 (2S)-2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid (CID 127049302) is (2S)-2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCc4ccc5c(c4)C(C)(C)CCC5(C)C)ccc3c2)no1.

What is the InChIKey of (2S)-2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is SZPWIYJTZCNGFV-YCBFMBTMSA-N. The full InChI is InChI=1S/C32H37N5O2.C2HF3O2/c1-31(2)13-14-32(3,4)26-16-20(7-12-25(26)31)19-38-24-11-10-21-17-23(9-8-22(21)18-24)28-35-29(39-36-28)27-6-5-15-37(27)30(33)34;3-2(4,5)1(6)7/h7-12,16-18,27H,5-6,13-15,19H2,1-4H3,(H3,33,34);(H,6,7)/t27-;/m0./s1.

What are the key properties of (2S)-2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid?

(2S)-2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 637.70 g/mol, XLogP of 7.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127049302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).