2-(4-benzylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide

C25H23F3N4O4 — CID 3901393

IUPAC2-(4-benzylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H23F3N4O4/c26-25(27,28)36-21-9-6-19(7-10-21)29-24(33)22-16-20(32(34)35)8-11-23(22)31-14-12-30(13-15-31)17-18-4-2-1-3-5-18/h1-11,16H,12-15,17H2,(H,29,33)
InChIKeyDAGAHKAKDJJMID-UHFFFAOYSA-N
MW500.48 g/mol
LogP5.07
Rot. Bonds7

About 2-(4-benzylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide

2-(4-benzylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 3901393) has the molecular formula C25H23F3N4O4 and a molecular weight of 500.48 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID3901393
Molecular FormulaC25H23F3N4O4
Molecular Weight500.48 g/mol
Exact Mass500.17
IUPAC Name2-(4-benzylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H23F3N4O4/c26-25(27,28)36-21-9-6-19(7-10-21)29-24(33)22-16-20(32(34)35)8-11-23(22)31-14-12-30(13-15-31)17-18-4-2-1-3-5-18/h1-11,16H,12-15,17H2,(H,29,33)
InChIKeyDAGAHKAKDJJMID-UHFFFAOYSA-N
XLogP5.07
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 2-(4-benzylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 3901393) is 2-(4-benzylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is DAGAHKAKDJJMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4/c26-25(27,28)36-21-9-6-19(7-10-21)29-24(33)22-16-20(32(34)35)8-11-23(22)31-14-12-30(13-15-31)17-18-4-2-1-3-5-18/h1-11,16H,12-15,17H2,(H,29,33).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
2-(4-benzylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 500.48 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 3901393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).