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

C22H22F4N4O3 — CID 24594098

IUPACN-cyclopropyl-2-(4-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESO=C(NC1CC1)C(c1ccc(F)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H22F4N4O3/c23-16-4-1-14(2-5-16)20(21(31)27-17-6-7-17)29-11-9-28(10-12-29)18-8-3-15(22(24,25)26)13-19(18)30(32)33/h1-5,8,13,17,20H,6-7,9-12H2,(H,27,31)
InChIKeyCSXPZMVWAWKVSF-UHFFFAOYSA-N
MW466.44 g/mol
LogP3.89
Rot. Bonds6

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

N-cyclopropyl-2-(4-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (PubChem CID 24594098) has the molecular formula C22H22F4N4O3 and a molecular weight of 466.44 g/mol. Its IUPAC name is N-cyclopropyl-2-(4-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-(4-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
PubChem CID24594098
Molecular FormulaC22H22F4N4O3
Molecular Weight466.44 g/mol
Exact Mass466.16
IUPAC NameN-cyclopropyl-2-(4-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESO=C(NC1CC1)C(c1ccc(F)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H22F4N4O3/c23-16-4-1-14(2-5-16)20(21(31)27-17-6-7-17)29-11-9-28(10-12-29)18-8-3-15(22(24,25)26)13-19(18)30(32)33/h1-5,8,13,17,20H,6-7,9-12H2,(H,27,31)
InChIKeyCSXPZMVWAWKVSF-UHFFFAOYSA-N
XLogP3.89
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 53.89
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

N-(3-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 55433883
N-(4-methylcyclohexyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43000187
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78788164
N-[1-(2-methylpropyl)piperidin-4-yl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 55793813
N-(2,4-difluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26681417
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
N-(2,5-difluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26681545
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
CID 55705510
N-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46632129

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(4-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The IUPAC name of N-cyclopropyl-2-(4-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (CID 24594098) is N-cyclopropyl-2-(4-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-(4-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-(4-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is O=C(NC1CC1)C(c1ccc(F)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-cyclopropyl-2-(4-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The InChIKey is CSXPZMVWAWKVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O3/c23-16-4-1-14(2-5-16)20(21(31)27-17-6-7-17)29-11-9-28(10-12-29)18-8-3-15(22(24,25)26)13-19(18)30(32)33/h1-5,8,13,17,20H,6-7,9-12H2,(H,27,31).
What are the key properties of N-cyclopropyl-2-(4-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
N-cyclopropyl-2-(4-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide has a molecular weight of 466.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(4-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 24594098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).