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

C18H19F3N4O4 — CID 156881467

IUPACN-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;methoxymethane
SMILESCOC.N#CN1CCC(NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)C1
InChIInChI=1S/C16H13F3N4O3.C2H6O/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/h1-3,6-7,11H,4-5,8H2,(H,22,24);1-2H3
InChIKeyQNLCNTFXPZRYMX-UHFFFAOYSA-N
MW412.37 g/mol
LogP2.79
Rot. Bonds4

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

N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;methoxymethane (PubChem CID 156881467) has the molecular formula C18H19F3N4O4 and a molecular weight of 412.37 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;methoxymethane.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;methoxymethane
PubChem CID156881467
Molecular FormulaC18H19F3N4O4
Molecular Weight412.37 g/mol
Exact Mass412.14
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;methoxymethane
SMILESCOC.N#CN1CCC(NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)C1
InChIInChI=1S/C16H13F3N4O3.C2H6O/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/h1-3,6-7,11H,4-5,8H2,(H,22,24);1-2H3
InChIKeyQNLCNTFXPZRYMX-UHFFFAOYSA-N
XLogP2.79
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 52.79
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

N-(1-cyanopyrrolidin-3-yl)-4-[3-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
CID 168909159
5-(5-cyano-2-cyclopropylphenyl)-N-(1-cyanopyrrolidin-3-yl)-1,3-oxazole-2-carboxamide
CID 168909070
ethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate
CID 156881456
5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;(Z)-N'-methylethene-1,2-diamine
CID 168909080
N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
CID 162363607
tert-butyl (2S,4R)-2-[(5-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 168909309
tert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 168909144
N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-3-carboxamide
CID 168909039
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-oxazole-2-carboxamide
CID 129247135
2-methoxy-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 139001144
N-[(3R,5S)-1-cyano-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
CID 162363590
N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
CID 122590469

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;methoxymethane?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;methoxymethane (CID 156881467) is N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;methoxymethane.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;methoxymethane?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;methoxymethane is 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;methoxymethane?
The InChIKey is QNLCNTFXPZRYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3.C2H6O/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/h1-3,6-7,11H,4-5,8H2,(H,22,24);1-2H3.
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;methoxymethane?
N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;methoxymethane has a molecular weight of 412.37 g/mol, XLogP of 2.79, 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;methoxymethane is sourced from PubChem (CID 156881467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).