1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one

C22H25F3N4O3 — CID 4876623

IUPAC1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)C(C)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2C)c1
InChIInChI=1S/C22H25F3N4O3/c1-14-5-4-6-18(11-14)28-10-9-27(13-15(28)2)21(30)16(3)26-19-8-7-17(22(23,24)25)12-20(19)29(31)32/h4-8,11-12,15-16,26H,9-10,13H2,1-3H3
InChIKeyNJTOHBMIOKHXIH-UHFFFAOYSA-N
MW450.46 g/mol
LogP4.46
Rot. Bonds5

About 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one

1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one (PubChem CID 4876623) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one.

Molecular Properties

Compound Name1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
PubChem CID4876623
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)C(C)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2C)c1
InChIInChI=1S/C22H25F3N4O3/c1-14-5-4-6-18(11-14)28-10-9-27(13-15(28)2)21(30)16(3)26-19-8-7-17(22(23,24)25)12-20(19)29(31)32/h4-8,11-12,15-16,26H,9-10,13H2,1-3H3
InChIKeyNJTOHBMIOKHXIH-UHFFFAOYSA-N
XLogP4.46
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.46
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-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 78777112
(2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7610367
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7566864
(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238
4-methyl-N'-[(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
CID 7858184
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7566909
2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115587016
(2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7611844
tert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 97094565
(4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7611751
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3322632

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
The IUPAC name of 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one (CID 4876623) is 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one.
What is the SMILES notation for 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
The canonical SMILES for 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one is Cc1cccc(N2CCN(C(=O)C(C)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2C)c1.
What is the InChIKey of 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
The InChIKey is NJTOHBMIOKHXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-14-5-4-6-18(11-14)28-10-9-27(13-15(28)2)21(30)16(3)26-19-8-7-17(22(23,24)25)12-20(19)29(31)32/h4-8,11-12,15-16,26H,9-10,13H2,1-3H3.
What are the key properties of 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one has a molecular weight of 450.46 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one is sourced from PubChem (CID 4876623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).