(2S)-2-[3-[3-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

C21H20ClF3N6O4 — CID 155522300

IUPAC(2S)-2-[3-[3-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)c([N+](=O)[O-])c2)no1
InChIInChI=1S/C21H19F3N6O4.ClH/c22-21(23,24)14-6-3-12(4-7-14)11-33-17-8-5-13(10-16(17)30(31)32)18-27-19(34-28-18)15-2-1-9-29(15)20(25)26;/h3-8,10,15H,1-2,9,11H2,(H3,25,26);1H/t15-;/m0./s1
InChIKeyFAPXINLNVKCDIS-RSAXXLAASA-N
MW512.88 g/mol
LogP4.69
Rot. Bonds6

About (2S)-2-[3-[3-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

(2S)-2-[3-[3-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 155522300) has the molecular formula C21H20ClF3N6O4 and a molecular weight of 512.88 g/mol. Its IUPAC name is (2S)-2-[3-[3-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[3-[3-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
PubChem CID155522300
Molecular FormulaC21H20ClF3N6O4
Molecular Weight512.88 g/mol
Exact Mass512.12
IUPAC Name(2S)-2-[3-[3-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)c([N+](=O)[O-])c2)no1
InChIInChI=1S/C21H19F3N6O4.ClH/c22-21(23,24)14-6-3-12(4-7-14)11-33-17-8-5-13(10-16(17)30(31)32)18-27-19(34-28-18)15-2-1-9-29(15)20(25)26;/h3-8,10,15H,1-2,9,11H2,(H3,25,26);1H/t15-;/m0./s1
InChIKeyFAPXINLNVKCDIS-RSAXXLAASA-N
XLogP4.69
TPSA144.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.88
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[3-[3-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The IUPAC name of (2S)-2-[3-[3-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (CID 155522300) is (2S)-2-[3-[3-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for (2S)-2-[3-[3-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The canonical SMILES for (2S)-2-[3-[3-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)c([N+](=O)[O-])c2)no1.
What is the InChIKey of (2S)-2-[3-[3-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The InChIKey is FAPXINLNVKCDIS-RSAXXLAASA-N. The full InChI is InChI=1S/C21H19F3N6O4.ClH/c22-21(23,24)14-6-3-12(4-7-14)11-33-17-8-5-13(10-16(17)30(31)32)18-27-19(34-28-18)15-2-1-9-29(15)20(25)26;/h3-8,10,15H,1-2,9,11H2,(H3,25,26);1H/t15-;/m0./s1.
What are the key properties of (2S)-2-[3-[3-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
(2S)-2-[3-[3-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 512.88 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[3-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 155522300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).