5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-(1-iminopyrrolidin-1-ium-3-yl)-1,3,4-oxadiazole-2-carboxamide

C17H17F3N5O3+ — CID 162363636

IUPAC5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-(1-iminopyrrolidin-1-ium-3-yl)-1,3,4-oxadiazole-2-carboxamide
SMILES[H]/N=[N+]1\CCC(NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC3CC3)o2)C1
InChIInChI=1S/C17H16F3N5O3/c18-17(19,20)9-1-4-13(27-11-2-3-11)12(7-9)15-23-24-16(28-15)14(26)22-10-5-6-25(21)8-10/h1,4,7,10-11,21H,2-3,5-6,8H2/p+1/b25-21+
InChIKeyJUCOOONDVNKNER-NJNXFGOHSA-O
MW396.35 g/mol
LogP2.84
Rot. Bonds5

About 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-(1-iminopyrrolidin-1-ium-3-yl)-1,3,4-oxadiazole-2-carboxamide

5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-(1-iminopyrrolidin-1-ium-3-yl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 162363636) has the molecular formula C17H17F3N5O3+ and a molecular weight of 396.35 g/mol. Its IUPAC name is 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-(1-iminopyrrolidin-1-ium-3-yl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-(1-iminopyrrolidin-1-ium-3-yl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID162363636
Molecular FormulaC17H17F3N5O3+
Molecular Weight396.35 g/mol
Exact Mass396.13
IUPAC Name5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-(1-iminopyrrolidin-1-ium-3-yl)-1,3,4-oxadiazole-2-carboxamide
SMILES[H]/N=[N+]1\CCC(NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC3CC3)o2)C1
InChIInChI=1S/C17H16F3N5O3/c18-17(19,20)9-1-4-13(27-11-2-3-11)12(7-9)15-23-24-16(28-15)14(26)22-10-5-6-25(21)8-10/h1,4,7,10-11,21H,2-3,5-6,8H2/p+1/b25-21+
InChIKeyJUCOOONDVNKNER-NJNXFGOHSA-O
XLogP2.84
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-(1-iminopyrrolidin-1-ium-3-yl)-1,3,4-oxadiazole-2-carboxamide 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 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-(1-iminopyrrolidin-1-ium-3-yl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-(1-iminopyrrolidin-1-ium-3-yl)-1,3,4-oxadiazole-2-carboxamide (CID 162363636) is 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-(1-iminopyrrolidin-1-ium-3-yl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-(1-iminopyrrolidin-1-ium-3-yl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-(1-iminopyrrolidin-1-ium-3-yl)-1,3,4-oxadiazole-2-carboxamide is [H]/N=[N+]1\CCC(NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC3CC3)o2)C1.
What is the InChIKey of 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-(1-iminopyrrolidin-1-ium-3-yl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is JUCOOONDVNKNER-NJNXFGOHSA-O. The full InChI is InChI=1S/C17H16F3N5O3/c18-17(19,20)9-1-4-13(27-11-2-3-11)12(7-9)15-23-24-16(28-15)14(26)22-10-5-6-25(21)8-10/h1,4,7,10-11,21H,2-3,5-6,8H2/p+1/b25-21+.
What are the key properties of 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-(1-iminopyrrolidin-1-ium-3-yl)-1,3,4-oxadiazole-2-carboxamide?
5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-(1-iminopyrrolidin-1-ium-3-yl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 396.35 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-(1-iminopyrrolidin-1-ium-3-yl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 162363636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).