N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;ethane;methoxymethane

C22H31F3N4O4 — CID 156881465

IUPACN-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;ethane;methoxymethane
SMILESCC.CC.COC.N#CN1CCC(NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)C1
InChIInChI=1S/C16H13F3N4O3.C2H6O.2C2H6/c17-16(18,19)26-12-3-1-2-10(6-12)13-7-21-15(25-13)14(24)22-11-4-5-23(8-11)9-20;1-3-2;2*1-2/h1-3,6-7,11H,4-5,8H2,(H,22,24);1-2H3;2*1-2H3
InChIKeyASJPNRJXAVRSFM-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.84
Rot. Bonds4

About N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;ethane;methoxymethane

N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;ethane;methoxymethane (PubChem CID 156881465) has the molecular formula C22H31F3N4O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;ethane;methoxymethane.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;ethane;methoxymethane
PubChem CID156881465
Molecular FormulaC22H31F3N4O4
Molecular Weight472.51 g/mol
Exact Mass472.23
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;ethane;methoxymethane
SMILESCC.CC.COC.N#CN1CCC(NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)C1
InChIInChI=1S/C16H13F3N4O3.C2H6O.2C2H6/c17-16(18,19)26-12-3-1-2-10(6-12)13-7-21-15(25-13)14(24)22-11-4-5-23(8-11)9-20;1-3-2;2*1-2/h1-3,6-7,11H,4-5,8H2,(H,22,24);1-2H3;2*1-2H3
InChIKeyASJPNRJXAVRSFM-UHFFFAOYSA-N
XLogP4.84
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.84
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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Related Compounds

1-(5-(3-Methoxyphenyl)oxazol-2-yl)-7-phenylheptan-1-one
CID 16110700
US20230303547, Example 3
CID 167436182
US11306078, Example 3.017
CID 138676439
US20230303547, Example 7
CID 167436143
N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide
CID 155212343
N-((1-Cyanopyrrolidin-3-yl)methyl)-5-phenyloxazole-2-carboxamide
CID 129247135
US20230303547, Example 5
CID 167436173
US20230303547, Example 4
CID 167436174
US20230303547, Example 2
CID 167436192
5-(4-fluorophenyl)-N-(2-methoxyphenethyl)oxazole-2-carboxamide
CID 16950317
[5-(3-Methoxyphenyl)-1,3-oxazol-2-yl]-phenylmethanone
CID 164620860
N-[7-(hydroxyamino)-7-oxoheptyl]-5-(3-methoxyphenyl)-1,3-oxazole-2-carboxamide
CID 172469508

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;ethane;methoxymethane?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;ethane;methoxymethane (CID 156881465) is N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;ethane;methoxymethane.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;ethane;methoxymethane?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;ethane;methoxymethane is CC.CC.COC.N#CN1CCC(NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)C1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;ethane;methoxymethane?
The InChIKey is ASJPNRJXAVRSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3.C2H6O.2C2H6/c17-16(18,19)26-12-3-1-2-10(6-12)13-7-21-15(25-13)14(24)22-11-4-5-23(8-11)9-20;1-3-2;2*1-2/h1-3,6-7,11H,4-5,8H2,(H,22,24);1-2H3;2*1-2H3.
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;ethane;methoxymethane?
N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;ethane;methoxymethane has a molecular weight of 472.51 g/mol, XLogP of 4.84, 4 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-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;ethane;methoxymethane is sourced from PubChem (CID 156881465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).