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

C20H20F3N5O4 — CID 162363592

IUPACN-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCOCC1CC(NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC3CC3)o2)CN1C#N
InChIInChI=1S/C20H20F3N5O4/c1-30-9-13-7-12(8-28(13)10-24)25-17(29)19-27-26-18(32-19)15-6-11(20(21,22)23)2-5-16(15)31-14-3-4-14/h2,5-6,12-14H,3-4,7-9H2,1H3,(H,25,29)
InChIKeyVXAXCBFHAHZVJS-UHFFFAOYSA-N
MW451.41 g/mol
LogP2.60
Rot. Bonds7

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

N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 162363592) has the molecular formula C20H20F3N5O4 and a molecular weight of 451.41 g/mol. Its IUPAC name is N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID162363592
Molecular FormulaC20H20F3N5O4
Molecular Weight451.41 g/mol
Exact Mass451.15
IUPAC NameN-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCOCC1CC(NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC3CC3)o2)CN1C#N
InChIInChI=1S/C20H20F3N5O4/c1-30-9-13-7-12(8-28(13)10-24)25-17(29)19-27-26-18(32-19)15-6-11(20(21,22)23)2-5-16(15)31-14-3-4-14/h2,5-6,12-14H,3-4,7-9H2,1H3,(H,25,29)
InChIKeyVXAXCBFHAHZVJS-UHFFFAOYSA-N
XLogP2.60
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(methoxymethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide (CID 162363592) is N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide is COCC1CC(NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC3CC3)o2)CN1C#N.
What is the InChIKey of N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is VXAXCBFHAHZVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O4/c1-30-9-13-7-12(8-28(13)10-24)25-17(29)19-27-26-18(32-19)15-6-11(20(21,22)23)2-5-16(15)31-14-3-4-14/h2,5-6,12-14H,3-4,7-9H2,1H3,(H,25,29).
What are the key properties of N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?
N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 451.41 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 162363592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).