5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;1-methyltriazole

C20H22F3N7O3 — CID 168909372

IUPAC5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;1-methyltriazole
SMILESCn1ccnn1.O=C(NC1CCNC1)c1nnc(-c2cc(OC(F)(F)F)ccc2C2CC2)o1
InChIInChI=1S/C17H17F3N4O3.C3H5N3/c18-17(19,20)27-11-3-4-12(9-1-2-9)13(7-11)15-23-24-16(26-15)14(25)22-10-5-6-21-8-10;1-6-3-2-4-5-6/h3-4,7,9-10,21H,1-2,5-6,8H2,(H,22,25);2-3H,1H3
InChIKeyYNGYYOMJQVBOCQ-UHFFFAOYSA-N
MW465.44 g/mol
LogP2.42
Rot. Bonds5

About 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;1-methyltriazole

5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;1-methyltriazole (PubChem CID 168909372) has the molecular formula C20H22F3N7O3 and a molecular weight of 465.44 g/mol. Its IUPAC name is 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;1-methyltriazole.

Molecular Properties

Compound Name5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;1-methyltriazole
PubChem CID168909372
Molecular FormulaC20H22F3N7O3
Molecular Weight465.44 g/mol
Exact Mass465.17
IUPAC Name5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;1-methyltriazole
SMILESCn1ccnn1.O=C(NC1CCNC1)c1nnc(-c2cc(OC(F)(F)F)ccc2C2CC2)o1
InChIInChI=1S/C17H17F3N4O3.C3H5N3/c18-17(19,20)27-11-3-4-12(9-1-2-9)13(7-11)15-23-24-16(26-15)14(25)22-10-5-6-21-8-10;1-6-3-2-4-5-6/h3-4,7,9-10,21H,1-2,5-6,8H2,(H,22,25);2-3H,1H3
InChIKeyYNGYYOMJQVBOCQ-UHFFFAOYSA-N
XLogP2.42
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;1-methyltriazole?
The IUPAC name of 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;1-methyltriazole (CID 168909372) is 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;1-methyltriazole.
What is the SMILES notation for 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;1-methyltriazole?
The canonical SMILES for 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;1-methyltriazole is Cn1ccnn1.O=C(NC1CCNC1)c1nnc(-c2cc(OC(F)(F)F)ccc2C2CC2)o1.
What is the InChIKey of 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;1-methyltriazole?
The InChIKey is YNGYYOMJQVBOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3.C3H5N3/c18-17(19,20)27-11-3-4-12(9-1-2-9)13(7-11)15-23-24-16(26-15)14(25)22-10-5-6-21-8-10;1-6-3-2-4-5-6/h3-4,7,9-10,21H,1-2,5-6,8H2,(H,22,25);2-3H,1H3.
What are the key properties of 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;1-methyltriazole?
5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;1-methyltriazole has a molecular weight of 465.44 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-pyrrolidin-3-yl-1,3,4-oxadiazole-2-carboxamide;1-methyltriazole is sourced from PubChem (CID 168909372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).