[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone

C21H16F3N3O4 — CID 166154792

IUPAC[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C21H16F3N3O4/c22-21(23,24)14-9-7-13(8-10-14)19-25-17(20(28)26-11-3-4-12-26)18(31-19)15-5-1-2-6-16(15)27(29)30/h1-2,5-10H,3-4,11-12H2
InChIKeyGTHRZOIXVSRKFC-UHFFFAOYSA-N
MW431.37 g/mol
LogP5.17
Rot. Bonds4

About [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone

[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 166154792) has the molecular formula C21H16F3N3O4 and a molecular weight of 431.37 g/mol. Its IUPAC name is [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID166154792
Molecular FormulaC21H16F3N3O4
Molecular Weight431.37 g/mol
Exact Mass431.11
IUPAC Name[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C21H16F3N3O4/c22-21(23,24)14-9-7-13(8-10-14)19-25-17(20(28)26-11-3-4-12-26)18(31-19)15-5-1-2-6-16(15)27(29)30/h1-2,5-10H,3-4,11-12H2
InChIKeyGTHRZOIXVSRKFC-UHFFFAOYSA-N
XLogP5.17
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (CID 166154792) is [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is O=C(c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is GTHRZOIXVSRKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O4/c22-21(23,24)14-9-7-13(8-10-14)19-25-17(20(28)26-11-3-4-12-26)18(31-19)15-5-1-2-6-16(15)27(29)30/h1-2,5-10H,3-4,11-12H2.
What are the key properties of [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 431.37 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 166154792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).