4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide

C19H19F3N4O3 — CID 34696171

IUPAC4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)15-5-6-16(17(11-15)26(28)29)25-9-7-24(8-10-25)12-13-1-3-14(4-2-13)18(23)27/h1-6,11H,7-10,12H2,(H2,23,27)
InChIKeyFOBNQLBCHDVUHI-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.03
Rot. Bonds5

About 4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide

4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide (PubChem CID 34696171) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is 4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
PubChem CID34696171
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)15-5-6-16(17(11-15)26(28)29)25-9-7-24(8-10-25)12-13-1-3-14(4-2-13)18(23)27/h1-6,11H,7-10,12H2,(H2,23,27)
InChIKeyFOBNQLBCHDVUHI-UHFFFAOYSA-N
XLogP3.03
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.03
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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Related Compounds

1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
1-(4-chlorophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 4239098
4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide
CID 35784714
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 3604633
1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 78832653
(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221
2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide
CID 46689434
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
2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol
CID 6415702
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide?
The IUPAC name of 4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide (CID 34696171) is 4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide is NC(=O)c1ccc(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide?
The InChIKey is FOBNQLBCHDVUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c20-19(21,22)15-5-6-16(17(11-15)26(28)29)25-9-7-24(8-10-25)12-13-1-3-14(4-2-13)18(23)27/h1-6,11H,7-10,12H2,(H2,23,27).
What are the key properties of 4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide?
4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 408.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 34696171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).