N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide

C18H17F3N4O4 — CID 156881460

IUPACN-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
SMILESCOCC1CC(NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)CN1C#N
InChIInChI=1S/C18H17F3N4O4/c1-27-9-13-6-12(8-25(13)10-22)24-16(26)17-23-7-15(28-17)11-3-2-4-14(5-11)29-18(19,20)21/h2-5,7,12-13H,6,8-9H2,1H3,(H,24,26)
InChIKeyZQDLJOUHVLJIBI-UHFFFAOYSA-N
MW410.35 g/mol
LogP2.54
Rot. Bonds6

About N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide

N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide (PubChem CID 156881460) has the molecular formula C18H17F3N4O4 and a molecular weight of 410.35 g/mol. Its IUPAC name is N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
PubChem CID156881460
Molecular FormulaC18H17F3N4O4
Molecular Weight410.35 g/mol
Exact Mass410.12
IUPAC NameN-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
SMILESCOCC1CC(NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)CN1C#N
InChIInChI=1S/C18H17F3N4O4/c1-27-9-13-6-12(8-25(13)10-22)24-16(26)17-23-7-15(28-17)11-3-2-4-14(5-11)29-18(19,20)21/h2-5,7,12-13H,6,8-9H2,1H3,(H,24,26)
InChIKeyZQDLJOUHVLJIBI-UHFFFAOYSA-N
XLogP2.54
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 52.54
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
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
US20230303547, Example 1
CID 167436196
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-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide (CID 156881460) is N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide is COCC1CC(NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)CN1C#N.
What is the InChIKey of N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is ZQDLJOUHVLJIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O4/c1-27-9-13-6-12(8-25(13)10-22)24-16(26)17-23-7-15(28-17)11-3-2-4-14(5-11)29-18(19,20)21/h2-5,7,12-13H,6,8-9H2,1H3,(H,24,26).
What are the key properties of N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 410.35 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 156881460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).