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

C16H13F3N4O3 — CID 156881466

IUPACN-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
SMILESN#CN1CCC(NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)C1
InChIInChI=1S/C16H13F3N4O3/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/h1-3,6-7,11H,4-5,8H2,(H,22,24)
InChIKeyQVTOXVFBORFWGO-UHFFFAOYSA-N
MW366.30 g/mol
LogP2.53
Rot. Bonds4

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

N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide (PubChem CID 156881466) has the molecular formula C16H13F3N4O3 and a molecular weight of 366.30 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
PubChem CID156881466
Molecular FormulaC16H13F3N4O3
Molecular Weight366.30 g/mol
Exact Mass366.09
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
SMILESN#CN1CCC(NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)C1
InChIInChI=1S/C16H13F3N4O3/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/h1-3,6-7,11H,4-5,8H2,(H,22,24)
InChIKeyQVTOXVFBORFWGO-UHFFFAOYSA-N
XLogP2.53
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
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
N-[8-(hydroxyamino)-8-oxooctyl]-5-(3-methoxyphenyl)-1,3-oxazole-2-carboxamide
CID 172471706

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide (CID 156881466) is N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide is 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?
The InChIKey is QVTOXVFBORFWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3/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/h1-3,6-7,11H,4-5,8H2,(H,22,24).
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide?
N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 366.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 156881466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).