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

C33H28F3N5O5 — CID 127051150

IUPAC(2S)-2-[3-[6-[2-oxo-2-(4-phenylphenyl)ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCC(=O)c4ccc(-c5ccccc5)cc4)ccc3c2)no1
InChIInChI=1S/C31H27N5O3.C2HF3O2/c32-31(33)36-16-4-7-27(36)30-34-29(35-39-30)25-13-12-24-18-26(15-14-23(24)17-25)38-19-28(37)22-10-8-21(9-11-22)20-5-2-1-3-6-20;3-2(4,5)1(6)7/h1-3,5-6,8-15,17-18,27H,4,7,16,19H2,(H3,32,33);(H,6,7)/t27-;/m0./s1
InChIKeyJQBVQRYEUMDWNW-YCBFMBTMSA-N
MW631.61 g/mol
LogP6.48
Rot. Bonds7

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

(2S)-2-[3-[6-[2-oxo-2-(4-phenylphenyl)ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 127051150) has the molecular formula C33H28F3N5O5 and a molecular weight of 631.61 g/mol. Its IUPAC name is (2S)-2-[3-[6-[2-oxo-2-(4-phenylphenyl)ethoxy]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-[2-oxo-2-(4-phenylphenyl)ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID127051150
Molecular FormulaC33H28F3N5O5
Molecular Weight631.61 g/mol
Exact Mass631.20
IUPAC Name(2S)-2-[3-[6-[2-oxo-2-(4-phenylphenyl)ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCC(=O)c4ccc(-c5ccccc5)cc4)ccc3c2)no1
InChIInChI=1S/C31H27N5O3.C2HF3O2/c32-31(33)36-16-4-7-27(36)30-34-29(35-39-30)25-13-12-24-18-26(15-14-23(24)17-25)38-19-28(37)22-10-8-21(9-11-22)20-5-2-1-3-6-20;3-2(4,5)1(6)7/h1-3,5-6,8-15,17-18,27H,4,7,16,19H2,(H3,32,33);(H,6,7)/t27-;/m0./s1
InChIKeyJQBVQRYEUMDWNW-YCBFMBTMSA-N
XLogP6.48
TPSA155.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.61
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[6-[2-oxo-2-(4-phenylphenyl)ethoxy]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-[2-oxo-2-(4-phenylphenyl)ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid (CID 127051150) is (2S)-2-[3-[6-[2-oxo-2-(4-phenylphenyl)ethoxy]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-[2-oxo-2-(4-phenylphenyl)ethoxy]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-[2-oxo-2-(4-phenylphenyl)ethoxy]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(OCC(=O)c4ccc(-c5ccccc5)cc4)ccc3c2)no1.
What is the InChIKey of (2S)-2-[3-[6-[2-oxo-2-(4-phenylphenyl)ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is JQBVQRYEUMDWNW-YCBFMBTMSA-N. The full InChI is InChI=1S/C31H27N5O3.C2HF3O2/c32-31(33)36-16-4-7-27(36)30-34-29(35-39-30)25-13-12-24-18-26(15-14-23(24)17-25)38-19-28(37)22-10-8-21(9-11-22)20-5-2-1-3-6-20;3-2(4,5)1(6)7/h1-3,5-6,8-15,17-18,27H,4,7,16,19H2,(H3,32,33);(H,6,7)/t27-;/m0./s1.
What are the key properties of (2S)-2-[3-[6-[2-oxo-2-(4-phenylphenyl)ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid?
(2S)-2-[3-[6-[2-oxo-2-(4-phenylphenyl)ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 631.61 g/mol, XLogP of 6.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[6-[2-oxo-2-(4-phenylphenyl)ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127051150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).