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

C28H23F6N5O5 — CID 127052704

IUPAC(2S)-2-[3-[6-[2-oxo-2-[4-(trifluoromethyl)phenyl]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(C(F)(F)F)cc4)ccc3c2)no1
InChIInChI=1S/C26H22F3N5O3.C2HF3O2/c27-26(28,29)19-8-5-15(6-9-19)22(35)14-36-20-10-7-16-12-18(4-3-17(16)13-20)23-32-24(37-33-23)21-2-1-11-34(21)25(30)31;3-2(4,5)1(6)7/h3-10,12-13,21H,1-2,11,14H2,(H3,30,31);(H,6,7)/t21-;/m0./s1
InChIKeyYRMGHBRKSZQGFZ-BOXHHOBZSA-N
MW623.51 g/mol
LogP5.83
Rot. Bonds6

About (2S)-2-[3-[6-[2-oxo-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-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 127052704) has the molecular formula C28H23F6N5O5 and a molecular weight of 623.51 g/mol. Its IUPAC name is (2S)-2-[3-[6-[2-oxo-2-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID127052704
Molecular FormulaC28H23F6N5O5
Molecular Weight623.51 g/mol
Exact Mass623.16
IUPAC Name(2S)-2-[3-[6-[2-oxo-2-[4-(trifluoromethyl)phenyl]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(C(F)(F)F)cc4)ccc3c2)no1
InChIInChI=1S/C26H22F3N5O3.C2HF3O2/c27-26(28,29)19-8-5-15(6-9-19)22(35)14-36-20-10-7-16-12-18(4-3-17(16)13-20)23-32-24(37-33-23)21-2-1-11-34(21)25(30)31;3-2(4,5)1(6)7/h3-10,12-13,21H,1-2,11,14H2,(H3,30,31);(H,6,7)/t21-;/m0./s1
InChIKeyYRMGHBRKSZQGFZ-BOXHHOBZSA-N
XLogP5.83
TPSA155.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.51
LogP ≤ 55.83
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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid (CID 127052704) is (2S)-2-[3-[6-[2-oxo-2-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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(C(F)(F)F)cc4)ccc3c2)no1.
What is the InChIKey of (2S)-2-[3-[6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is YRMGHBRKSZQGFZ-BOXHHOBZSA-N. The full InChI is InChI=1S/C26H22F3N5O3.C2HF3O2/c27-26(28,29)19-8-5-15(6-9-19)22(35)14-36-20-10-7-16-12-18(4-3-17(16)13-20)23-32-24(37-33-23)21-2-1-11-34(21)25(30)31;3-2(4,5)1(6)7/h3-10,12-13,21H,1-2,11,14H2,(H3,30,31);(H,6,7)/t21-;/m0./s1.
What are the key properties of (2S)-2-[3-[6-[2-oxo-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-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 623.51 g/mol, XLogP of 5.83, 6 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-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127052704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).