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

C23H22F3N5O4 — CID 166154765

IUPAC5-(2-nitrophenyl)-N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCN1CCNCC1)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H22F3N5O4/c24-23(25,26)16-7-5-15(6-8-16)22-29-19(21(32)28-11-14-30-12-9-27-10-13-30)20(35-22)17-3-1-2-4-18(17)31(33)34/h1-8,27H,9-14H2,(H,28,32)
InChIKeyHADIYLJPTVVUIW-UHFFFAOYSA-N
MW489.45 g/mol
LogP3.57
Rot. Bonds7

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

5-(2-nitrophenyl)-N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 166154765) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is 5-(2-nitrophenyl)-N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(2-nitrophenyl)-N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID166154765
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Name5-(2-nitrophenyl)-N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCN1CCNCC1)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H22F3N5O4/c24-23(25,26)16-7-5-15(6-8-16)22-29-19(21(32)28-11-14-30-12-9-27-10-13-30)20(35-22)17-3-1-2-4-18(17)31(33)34/h1-8,27H,9-14H2,(H,28,32)
InChIKeyHADIYLJPTVVUIW-UHFFFAOYSA-N
XLogP3.57
TPSA113.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-(2-nitrophenyl)-N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (CID 166154765) is 5-(2-nitrophenyl)-N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-(2-nitrophenyl)-N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-(2-nitrophenyl)-N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is O=C(NCCN1CCNCC1)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-(2-nitrophenyl)-N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is HADIYLJPTVVUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c24-23(25,26)16-7-5-15(6-8-16)22-29-19(21(32)28-11-14-30-12-9-27-10-13-30)20(35-22)17-3-1-2-4-18(17)31(33)34/h1-8,27H,9-14H2,(H,28,32).
What are the key properties of 5-(2-nitrophenyl)-N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
5-(2-nitrophenyl)-N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 489.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitrophenyl)-N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166154765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).