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

C18H16F3N5O3 — CID 168909039

IUPACN-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-3-carboxamide
SMILESN#CN1CCC(NC(=O)c2noc(-c3cc(OC(F)(F)F)ccc3C3CC3)n2)C1
InChIInChI=1S/C18H16F3N5O3/c19-18(20,21)28-12-3-4-13(10-1-2-10)14(7-12)17-24-15(25-29-17)16(27)23-11-5-6-26(8-11)9-22/h3-4,7,10-11H,1-2,5-6,8H2,(H,23,27)
InChIKeyDAXNATGFZPSBRX-UHFFFAOYSA-N
MW407.35 g/mol
LogP2.80
Rot. Bonds5

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

N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 168909039) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID168909039
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-3-carboxamide
SMILESN#CN1CCC(NC(=O)c2noc(-c3cc(OC(F)(F)F)ccc3C3CC3)n2)C1
InChIInChI=1S/C18H16F3N5O3/c19-18(20,21)28-12-3-4-13(10-1-2-10)14(7-12)17-24-15(25-29-17)16(27)23-11-5-6-26(8-11)9-22/h3-4,7,10-11H,1-2,5-6,8H2,(H,23,27)
InChIKeyDAXNATGFZPSBRX-UHFFFAOYSA-N
XLogP2.80
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-3-carboxamide (CID 168909039) is N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-3-carboxamide is N#CN1CCC(NC(=O)c2noc(-c3cc(OC(F)(F)F)ccc3C3CC3)n2)C1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is DAXNATGFZPSBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c19-18(20,21)28-12-3-4-13(10-1-2-10)14(7-12)17-24-15(25-29-17)16(27)23-11-5-6-26(8-11)9-22/h3-4,7,10-11H,1-2,5-6,8H2,(H,23,27).
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-3-carboxamide?
N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 407.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 168909039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).