4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide

C21H22F2N4O5 — CID 42008152

IUPAC4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCc3ccc(OC(F)F)cc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22F2N4O5/c1-14(28)25-8-10-26(11-9-25)18-7-4-16(12-19(18)27(30)31)20(29)24-13-15-2-5-17(6-3-15)32-21(22)23/h2-7,12,21H,8-11,13H2,1H3,(H,24,29)
InChIKeyWPOFLEXRMHXZCH-UHFFFAOYSA-N
MW448.43 g/mol
LogP2.79
Rot. Bonds7

About 4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide

4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide (PubChem CID 42008152) has the molecular formula C21H22F2N4O5 and a molecular weight of 448.43 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide
PubChem CID42008152
Molecular FormulaC21H22F2N4O5
Molecular Weight448.43 g/mol
Exact Mass448.16
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCc3ccc(OC(F)F)cc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22F2N4O5/c1-14(28)25-8-10-26(11-9-25)18-7-4-16(12-19(18)27(30)31)20(29)24-13-15-2-5-17(6-3-15)32-21(22)23/h2-7,12,21H,8-11,13H2,1H3,(H,24,29)
InChIKeyWPOFLEXRMHXZCH-UHFFFAOYSA-N
XLogP2.79
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
CID 46457013
N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 17493869
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(2-propan-2-yloxyphenyl)methyl]benzamide
CID 55907456
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 51192594
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 78802977
4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride
CID 119495701
4-(4-acetylpiperazin-1-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 56543879
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 55688323
4-(4-acetylpiperazin-1-yl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitrobenzamide
CID 55880141
N-[(6-methoxynaphthalen-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 16962073

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide (CID 42008152) is 4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide is CC(=O)N1CCN(c2ccc(C(=O)NCc3ccc(OC(F)F)cc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide?
The InChIKey is WPOFLEXRMHXZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O5/c1-14(28)25-8-10-26(11-9-25)18-7-4-16(12-19(18)27(30)31)20(29)24-13-15-2-5-17(6-3-15)32-21(22)23/h2-7,12,21H,8-11,13H2,1H3,(H,24,29).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide?
4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide has a molecular weight of 448.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 42008152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).