2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5-phenyl-1,3-oxazole

C21H19F3N4O3 — CID 31479716

IUPAC2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5-phenyl-1,3-oxazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2ncc(-c3ccccc3)o2)CC1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)16-6-7-17(18(12-16)28(29)30)27-10-8-26(9-11-27)14-20-25-13-19(31-20)15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2
InChIKeyPXZNQZGHBDXNIH-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.59
Rot. Bonds5

About 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5-phenyl-1,3-oxazole

2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5-phenyl-1,3-oxazole (PubChem CID 31479716) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5-phenyl-1,3-oxazole
PubChem CID31479716
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5-phenyl-1,3-oxazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2ncc(-c3ccccc3)o2)CC1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)16-6-7-17(18(12-16)28(29)30)27-10-8-26(9-11-27)14-20-25-13-19(31-20)15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2
InChIKeyPXZNQZGHBDXNIH-UHFFFAOYSA-N
XLogP4.59
TPSA75.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.59
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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Related Compounds

1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 18101780
1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 78832653
1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 3984404
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
CID 2742058
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 39715456
2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol
CID 6415702
3-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 46665106
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5-phenyl-1,3-oxazole?
The IUPAC name of 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5-phenyl-1,3-oxazole (CID 31479716) is 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5-phenyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5-phenyl-1,3-oxazole?
The canonical SMILES for 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5-phenyl-1,3-oxazole is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2ncc(-c3ccccc3)o2)CC1.
What is the InChIKey of 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5-phenyl-1,3-oxazole?
The InChIKey is PXZNQZGHBDXNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c22-21(23,24)16-6-7-17(18(12-16)28(29)30)27-10-8-26(9-11-27)14-20-25-13-19(31-20)15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2.
What are the key properties of 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5-phenyl-1,3-oxazole?
2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5-phenyl-1,3-oxazole has a molecular weight of 432.40 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5-phenyl-1,3-oxazole is sourced from PubChem (CID 31479716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).