5-(2-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

C23H21F3N4O4 — CID 166154806

IUPAC5-(2-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H21F3N4O4/c24-23(25,26)16-9-7-15(8-10-16)22-28-19(21(31)27-11-14-29-12-3-4-13-29)20(34-22)17-5-1-2-6-18(17)30(32)33/h1-2,5-10H,3-4,11-14H2,(H,27,31)
InChIKeyZLCCRDUZBZOKMA-UHFFFAOYSA-N
MW474.44 g/mol
LogP4.76
Rot. Bonds7

About 5-(2-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

5-(2-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 166154806) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is 5-(2-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(2-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID166154806
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name5-(2-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H21F3N4O4/c24-23(25,26)16-9-7-15(8-10-16)22-28-19(21(31)27-11-14-29-12-3-4-13-29)20(34-22)17-5-1-2-6-18(17)30(32)33/h1-2,5-10H,3-4,11-14H2,(H,27,31)
InChIKeyZLCCRDUZBZOKMA-UHFFFAOYSA-N
XLogP4.76
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

5-(2-nitrophenyl)-N-(3-pyrrolidin-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 166154903
5-(2-nitrophenyl)-N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 166154765
N-[2-(dimethylamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 166154893
N-(4-acetamidophenyl)-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 166154728
2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide
CID 166154744
N-(2-pyrrolidin-1-ylethyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209026
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide
CID 163362867
2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide
CID 119448305
2-amino-3-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 115677714
2-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-1,3-oxazole-4-carboxamide
CID 166154785
N-[2-(dimethylamino)ethyl]-5-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 166154842

Frequently Asked Questions

What is the IUPAC name of 5-(2-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-(2-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (CID 166154806) is 5-(2-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-(2-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-(2-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is O=C(NCCN1CCCC1)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-(2-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is ZLCCRDUZBZOKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c24-23(25,26)16-9-7-15(8-10-16)22-28-19(21(31)27-11-14-29-12-3-4-13-29)20(34-22)17-5-1-2-6-18(17)30(32)33/h1-2,5-10H,3-4,11-14H2,(H,27,31).
What are the key properties of 5-(2-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
5-(2-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 474.44 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166154806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).