N-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide

C21H22ClF3N4O3 — CID 46632129

IUPACN-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22ClF3N4O3/c1-13-3-5-16(22)12-17(13)26-20(30)14(2)27-7-9-28(10-8-27)18-6-4-15(21(23,24)25)11-19(18)29(31)32/h3-6,11-12,14H,7-10H2,1-2H3,(H,26,30)
InChIKeyLMYQUCPHYBWIAB-UHFFFAOYSA-N
MW470.88 g/mol
LogP4.72
Rot. Bonds5

About N-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide

N-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (PubChem CID 46632129) has the molecular formula C21H22ClF3N4O3 and a molecular weight of 470.88 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
PubChem CID46632129
Molecular FormulaC21H22ClF3N4O3
Molecular Weight470.88 g/mol
Exact Mass470.13
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22ClF3N4O3/c1-13-3-5-16(22)12-17(13)26-20(30)14(2)27-7-9-28(10-8-27)18-6-4-15(21(23,24)25)11-19(18)29(31)32/h3-6,11-12,14H,7-10H2,1-2H3,(H,26,30)
InChIKeyLMYQUCPHYBWIAB-UHFFFAOYSA-N
XLogP4.72
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 54.72
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-(5-chloro-2-methoxyphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46802088
N-(3-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46632206
N-(2,3-dichlorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46801992
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78788164
N-(3-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 55433883
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]propanamide
CID 9445035
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 9431500
(2S)-N-(5-chloro-2-methylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]propanamide
CID 9442745
(2R)-2-(azocan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9460529
(2R)-2-(azepan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9249952
N-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26582381
2-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 46681683

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (CID 46632129) is N-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide is Cc1ccc(Cl)cc1NC(=O)C(C)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The InChIKey is LMYQUCPHYBWIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O3/c1-13-3-5-16(22)12-17(13)26-20(30)14(2)27-7-9-28(10-8-27)18-6-4-15(21(23,24)25)11-19(18)29(31)32/h3-6,11-12,14H,7-10H2,1-2H3,(H,26,30).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
N-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide has a molecular weight of 470.88 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 46632129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).