4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide

C20H25F3N4O4 — CID 25337240

IUPAC4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)N[C@H]3CCC[C@H](C(F)(F)F)C3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H25F3N4O4/c1-13(28)25-7-9-26(10-8-25)17-6-5-14(11-18(17)27(30)31)19(29)24-16-4-2-3-15(12-16)20(21,22)23/h5-6,11,15-16H,2-4,7-10,12H2,1H3,(H,24,29)/t15-,16-/m0/s1
InChIKeyOQTJWZGGJDDIED-HOTGVXAUSA-N
MW442.44 g/mol
LogP3.11
Rot. Bonds4

About 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide

4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide (PubChem CID 25337240) has the molecular formula C20H25F3N4O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide
PubChem CID25337240
Molecular FormulaC20H25F3N4O4
Molecular Weight442.44 g/mol
Exact Mass442.18
IUPAC Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)N[C@H]3CCC[C@H](C(F)(F)F)C3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H25F3N4O4/c1-13(28)25-7-9-26(10-8-25)17-6-5-14(11-18(17)27(30)31)19(29)24-16-4-2-3-15(12-16)20(21,22)23/h5-6,11,15-16H,2-4,7-10,12H2,1H3,(H,24,29)/t15-,16-/m0/s1
InChIKeyOQTJWZGGJDDIED-HOTGVXAUSA-N
XLogP3.11
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.11
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

4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]benzamide
CID 25337237
4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide
CID 119601416
4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide
CID 3290335
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone
CID 25329506
4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
CID 55458056
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
CID 55375511
4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid
CID 124702550
4-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 51192088
4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride
CID 119569280
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide (CID 25337240) is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide is CC(=O)N1CCN(c2ccc(C(=O)N[C@H]3CCC[C@H](C(F)(F)F)C3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide?
The InChIKey is OQTJWZGGJDDIED-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H25F3N4O4/c1-13(28)25-7-9-26(10-8-25)17-6-5-14(11-18(17)27(30)31)19(29)24-16-4-2-3-15(12-16)20(21,22)23/h5-6,11,15-16H,2-4,7-10,12H2,1H3,(H,24,29)/t15-,16-/m0/s1.
What are the key properties of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide?
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide has a molecular weight of 442.44 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide is sourced from PubChem (CID 25337240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).