N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide

C19H18F3N5O5 — CID 31376638

IUPACN-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18F3N5O5/c20-19(21,22)13-5-6-16(17(11-13)27(31)32)25-9-7-24(8-10-25)12-18(28)23-14-3-1-2-4-15(14)26(29)30/h1-6,11H,7-10,12H2,(H,23,28)
InChIKeyRYCMOLUKKBSKQW-UHFFFAOYSA-N
MW453.38 g/mol
LogP3.28
Rot. Bonds6

About N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide

N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (PubChem CID 31376638) has the molecular formula C19H18F3N5O5 and a molecular weight of 453.38 g/mol. Its IUPAC name is N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
PubChem CID31376638
Molecular FormulaC19H18F3N5O5
Molecular Weight453.38 g/mol
Exact Mass453.13
IUPAC NameN-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18F3N5O5/c20-19(21,22)13-5-6-16(17(11-13)27(31)32)25-9-7-24(8-10-25)12-18(28)23-14-3-1-2-4-15(14)26(29)30/h1-6,11H,7-10,12H2,(H,23,28)
InChIKeyRYCMOLUKKBSKQW-UHFFFAOYSA-N
XLogP3.28
TPSA121.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
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'}

Analyze N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide
CID 46689434
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 18778022
N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376727
N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376867
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 25333213
N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 55356771
2-(4-ethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 22199010
N-[(4-methoxyphenyl)methyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376628
N-(2-benzoylphenyl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 16555008
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
1-(2-methyl-1H-indol-3-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 31376721
N-(benzylcarbamoyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46551379

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (CID 31376638) is N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The InChIKey is RYCMOLUKKBSKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O5/c20-19(21,22)13-5-6-16(17(11-13)27(31)32)25-9-7-24(8-10-25)12-18(28)23-14-3-1-2-4-15(14)26(29)30/h1-6,11H,7-10,12H2,(H,23,28).
What are the key properties of N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide has a molecular weight of 453.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 31376638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).