(2S)-N'-hydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

C26H32F3N5O2 — CID 166763568

IUPAC(2S)-N'-hydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILESCCCc1ccc(CCc2ccc(C3N=C([C@@H]4CCCN4/C(N)=N/O)ON3C)cc2C(F)(F)F)cc1
InChIInChI=1S/C26H32F3N5O2/c1-3-5-17-7-9-18(10-8-17)11-12-19-13-14-20(16-21(19)26(27,28)29)23-31-24(36-33(23)2)22-6-4-15-34(22)25(30)32-35/h7-10,13-14,16,22-23,35H,3-6,11-12,15H2,1-2H3,(H2,30,32)/t22-,23?/m0/s1
InChIKeyOGKRGNJDKVUSLD-NQCNTLBGSA-N
MW503.57 g/mol
LogP4.89
Rot. Bonds7

About (2S)-N'-hydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

(2S)-N'-hydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 166763568) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is (2S)-N'-hydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-N'-hydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
PubChem CID166763568
Molecular FormulaC26H32F3N5O2
Molecular Weight503.57 g/mol
Exact Mass503.25
IUPAC Name(2S)-N'-hydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILESCCCc1ccc(CCc2ccc(C3N=C([C@@H]4CCCN4/C(N)=N/O)ON3C)cc2C(F)(F)F)cc1
InChIInChI=1S/C26H32F3N5O2/c1-3-5-17-7-9-18(10-8-17)11-12-19-13-14-20(16-21(19)26(27,28)29)23-31-24(36-33(23)2)22-6-4-15-34(22)25(30)32-35/h7-10,13-14,16,22-23,35H,3-6,11-12,15H2,1-2H3,(H2,30,32)/t22-,23?/m0/s1
InChIKeyOGKRGNJDKVUSLD-NQCNTLBGSA-N
XLogP4.89
TPSA86.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-hydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-N'-hydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 166763568) is (2S)-N'-hydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-N'-hydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-N'-hydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is CCCc1ccc(CCc2ccc(C3N=C([C@@H]4CCCN4/C(N)=N/O)ON3C)cc2C(F)(F)F)cc1.
What is the InChIKey of (2S)-N'-hydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The InChIKey is OGKRGNJDKVUSLD-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H32F3N5O2/c1-3-5-17-7-9-18(10-8-17)11-12-19-13-14-20(16-21(19)26(27,28)29)23-31-24(36-33(23)2)22-6-4-15-34(22)25(30)32-35/h7-10,13-14,16,22-23,35H,3-6,11-12,15H2,1-2H3,(H2,30,32)/t22-,23?/m0/s1.
What are the key properties of (2S)-N'-hydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
(2S)-N'-hydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 503.57 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-hydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 166763568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).