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

C19H18F3N5O3 — CID 162363659

IUPACN-(1-cyano-5-methylpyrrolidin-3-yl)-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCC1CC(NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC3CC3)o2)CN1C#N
InChIInChI=1S/C19H18F3N5O3/c1-10-6-12(8-27(10)9-23)24-16(28)18-26-25-17(30-18)14-7-11(19(20,21)22)2-5-15(14)29-13-3-4-13/h2,5,7,10,12-13H,3-4,6,8H2,1H3,(H,24,28)
InChIKeyBCRCQZSNRNORRM-UHFFFAOYSA-N
MW421.38 g/mol
LogP2.97
Rot. Bonds5

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

N-(1-cyano-5-methylpyrrolidin-3-yl)-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 162363659) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is N-(1-cyano-5-methylpyrrolidin-3-yl)-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyano-5-methylpyrrolidin-3-yl)-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID162363659
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC NameN-(1-cyano-5-methylpyrrolidin-3-yl)-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCC1CC(NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC3CC3)o2)CN1C#N
InChIInChI=1S/C19H18F3N5O3/c1-10-6-12(8-27(10)9-23)24-16(28)18-26-25-17(30-18)14-7-11(19(20,21)22)2-5-15(14)29-13-3-4-13/h2,5,7,10,12-13H,3-4,6,8H2,1H3,(H,24,28)
InChIKeyBCRCQZSNRNORRM-UHFFFAOYSA-N
XLogP2.97
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 52.97
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-cyano-5-methylpyrrolidin-3-yl)-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-(1-cyano-5-methylpyrrolidin-3-yl)-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide (CID 162363659) is N-(1-cyano-5-methylpyrrolidin-3-yl)-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-(1-cyano-5-methylpyrrolidin-3-yl)-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-(1-cyano-5-methylpyrrolidin-3-yl)-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide is CC1CC(NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC3CC3)o2)CN1C#N.
What is the InChIKey of N-(1-cyano-5-methylpyrrolidin-3-yl)-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is BCRCQZSNRNORRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c1-10-6-12(8-27(10)9-23)24-16(28)18-26-25-17(30-18)14-7-11(19(20,21)22)2-5-15(14)29-13-3-4-13/h2,5,7,10,12-13H,3-4,6,8H2,1H3,(H,24,28).
What are the key properties of N-(1-cyano-5-methylpyrrolidin-3-yl)-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?
N-(1-cyano-5-methylpyrrolidin-3-yl)-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 421.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-5-methylpyrrolidin-3-yl)-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 162363659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).