[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

C24H23F3N4O4 — CID 166154713

IUPAC[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2nc(-c3ccc(C(F)(F)F)cc3)oc2-c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H23F3N4O4/c1-15(2)29-11-13-30(14-12-29)23(32)20-21(18-5-3-4-6-19(18)31(33)34)35-22(28-20)16-7-9-17(10-8-16)24(25,26)27/h3-10,15H,11-14H2,1-2H3
InChIKeyYMIWPNVLALVVFZ-UHFFFAOYSA-N
MW488.47 g/mol
LogP5.10
Rot. Bonds5

About [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 166154713) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID166154713
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Name[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2nc(-c3ccc(C(F)(F)F)cc3)oc2-c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H23F3N4O4/c1-15(2)29-11-13-30(14-12-29)23(32)20-21(18-5-3-4-6-19(18)31(33)34)35-22(28-20)16-7-9-17(10-8-16)24(25,26)27/h3-10,15H,11-14H2,1-2H3
InChIKeyYMIWPNVLALVVFZ-UHFFFAOYSA-N
XLogP5.10
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 55.10
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 166154713) is [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2nc(-c3ccc(C(F)(F)F)cc3)oc2-c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is YMIWPNVLALVVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-15(2)29-11-13-30(14-12-29)23(32)20-21(18-5-3-4-6-19(18)31(33)34)35-22(28-20)16-7-9-17(10-8-16)24(25,26)27/h3-10,15H,11-14H2,1-2H3.
What are the key properties of [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 488.47 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 166154713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).