N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitro-2-(trifluoromethyl)benzamide

C22H19ClF3N3O4 — CID 56673650

IUPACN-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitro-2-(trifluoromethyl)benzamide
SMILESO=C(N/C(C(=O)N1CCCCC1)=C(\Cl)c1ccccc1)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C22H19ClF3N3O4/c23-18(14-7-3-1-4-8-14)19(21(31)28-11-5-2-6-12-28)27-20(30)16-10-9-15(29(32)33)13-17(16)22(24,25)26/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,27,30)/b19-18-
InChIKeyITCTVQHAWXRREG-HNENSFHCSA-N
MW481.86 g/mol
LogP4.96
Rot. Bonds5

About N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitro-2-(trifluoromethyl)benzamide

N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitro-2-(trifluoromethyl)benzamide (PubChem CID 56673650) has the molecular formula C22H19ClF3N3O4 and a molecular weight of 481.86 g/mol. Its IUPAC name is N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitro-2-(trifluoromethyl)benzamide
PubChem CID56673650
Molecular FormulaC22H19ClF3N3O4
Molecular Weight481.86 g/mol
Exact Mass481.10
IUPAC NameN-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitro-2-(trifluoromethyl)benzamide
SMILESO=C(N/C(C(=O)N1CCCCC1)=C(\Cl)c1ccccc1)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C22H19ClF3N3O4/c23-18(14-7-3-1-4-8-14)19(21(31)28-11-5-2-6-12-28)27-20(30)16-10-9-15(29(32)33)13-17(16)22(24,25)26/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,27,30)/b19-18-
InChIKeyITCTVQHAWXRREG-HNENSFHCSA-N
XLogP4.96
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.86
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 56683614
N-[(Z)-1-chloro-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 56659821
N-[(Z)-1-chloro-1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 56676967
N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3002807
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 5440631
N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3104323
1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55987366
N-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 156597761
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
N'-benzoyl-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9279009
N-(3-formylphenyl)-4-nitro-2-(trifluoromethyl)benzamide
CID 89152402
2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 55693306

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitro-2-(trifluoromethyl)benzamide (CID 56673650) is N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitro-2-(trifluoromethyl)benzamide is O=C(N/C(C(=O)N1CCCCC1)=C(\Cl)c1ccccc1)c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitro-2-(trifluoromethyl)benzamide?
The InChIKey is ITCTVQHAWXRREG-HNENSFHCSA-N. The full InChI is InChI=1S/C22H19ClF3N3O4/c23-18(14-7-3-1-4-8-14)19(21(31)28-11-5-2-6-12-28)27-20(30)16-10-9-15(29(32)33)13-17(16)22(24,25)26/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,27,30)/b19-18-.
What are the key properties of N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitro-2-(trifluoromethyl)benzamide?
N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitro-2-(trifluoromethyl)benzamide has a molecular weight of 481.86 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 56673650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).