N-(3-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide

C20H20F4N4O3 — CID 55433883

IUPACN-(3-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1cccc(F)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20F4N4O3/c1-13(19(29)25-16-4-2-3-15(21)12-16)26-7-9-27(10-8-26)17-6-5-14(20(22,23)24)11-18(17)28(30)31/h2-6,11-13H,7-10H2,1H3,(H,25,29)
InChIKeyPLBJJNUIRFZKRO-UHFFFAOYSA-N
MW440.40 g/mol
LogP3.90
Rot. Bonds5

About N-(3-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide

N-(3-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (PubChem CID 55433883) has the molecular formula C20H20F4N4O3 and a molecular weight of 440.40 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
PubChem CID55433883
Molecular FormulaC20H20F4N4O3
Molecular Weight440.40 g/mol
Exact Mass440.15
IUPAC NameN-(3-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1cccc(F)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20F4N4O3/c1-13(19(29)25-16-4-2-3-15(21)12-16)26-7-9-27(10-8-26)17-6-5-14(20(22,23)24)11-18(17)28(30)31/h2-6,11-13H,7-10H2,1H3,(H,25,29)
InChIKeyPLBJJNUIRFZKRO-UHFFFAOYSA-N
XLogP3.90
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.90
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-(2,3-dichlorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46801992
N-(3-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46632206
N-(3-fluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26579221
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78788164
(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 42012372
N-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46632129
N-(5-chloro-2-methoxyphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46802088
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 78698744
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42931532
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 24506854
N-cyclopropyl-2-(4-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 24594098
N-(2-chloro-4-fluorophenyl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanamide
CID 55351442

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (CID 55433883) is N-(3-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide is CC(C(=O)Nc1cccc(F)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The InChIKey is PLBJJNUIRFZKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O3/c1-13(19(29)25-16-4-2-3-15(21)12-16)26-7-9-27(10-8-26)17-6-5-14(20(22,23)24)11-18(17)28(30)31/h2-6,11-13H,7-10H2,1H3,(H,25,29).
What are the key properties of N-(3-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
N-(3-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide has a molecular weight of 440.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 55433883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).