N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C19H13F6N3O4 — CID 11958537

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C19H13F6N3O4/c20-18(21,22)12-4-10(5-13(7-12)19(23,24)25)9-26-17(29)16-8-15(27-32-16)11-2-1-3-14(6-11)28(30)31/h1-7,16H,8-9H2,(H,26,29)
InChIKeyYQVXIZKDSRAPOD-UHFFFAOYSA-N
MW461.32 g/mol
LogP4.44
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 11958537) has the molecular formula C19H13F6N3O4 and a molecular weight of 461.32 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID11958537
Molecular FormulaC19H13F6N3O4
Molecular Weight461.32 g/mol
Exact Mass461.08
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C19H13F6N3O4/c20-18(21,22)12-4-10(5-13(7-12)19(23,24)25)9-26-17(29)16-8-15(27-32-16)11-2-1-3-14(6-11)28(30)31/h1-7,16H,8-9H2,(H,26,29)
InChIKeyYQVXIZKDSRAPOD-UHFFFAOYSA-N
XLogP4.44
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 54.44
H-Bond Donors ≤ 51
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 N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 11958537) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2cccc([N+](=O)[O-])c2)=NO1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is YQVXIZKDSRAPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O4/c20-18(21,22)12-4-10(5-13(7-12)19(23,24)25)9-26-17(29)16-8-15(27-32-16)11-2-1-3-14(6-11)28(30)31/h1-7,16H,8-9H2,(H,26,29).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 461.32 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 11958537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).