2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide

C21H21Cl3N4O — CID 55355629

IUPAC2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
SMILESCC(C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H21Cl3N4O/c1-14(21(29)26-20-11-18(23)17(22)10-19(20)24)28-8-6-27(7-9-28)13-16-4-2-15(12-25)3-5-16/h2-5,10-11,14H,6-9,13H2,1H3,(H,26,29)
InChIKeyHBHMUDRWWLIWRM-UHFFFAOYSA-N
MW451.79 g/mol
LogP4.66
Rot. Bonds5

About 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide

2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide (PubChem CID 55355629) has the molecular formula C21H21Cl3N4O and a molecular weight of 451.79 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide.

Molecular Properties

Compound Name2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
PubChem CID55355629
Molecular FormulaC21H21Cl3N4O
Molecular Weight451.79 g/mol
Exact Mass450.08
IUPAC Name2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
SMILESCC(C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H21Cl3N4O/c1-14(21(29)26-20-11-18(23)17(22)10-19(20)24)28-8-6-27(7-9-28)13-16-4-2-15(12-25)3-5-16/h2-5,10-11,14H,6-9,13H2,1H3,(H,26,29)
InChIKeyHBHMUDRWWLIWRM-UHFFFAOYSA-N
XLogP4.66
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.79
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 55498476
N-[(2-chlorophenyl)methyl]-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]propanamide
CID 55432712
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide
CID 55498344
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyanophenyl)propanamide
CID 9389720
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 55355626
(2R)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 9399060
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide
CID 2654990
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2,5-dichlorophenyl)propanamide
CID 2690189
(2R)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 30635620
N-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 55470118
(2S)-N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide
CID 9126989
(2R)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 30634339

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide?
The IUPAC name of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide (CID 55355629) is 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide.
What is the SMILES notation for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide?
The canonical SMILES for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide is CC(C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide?
The InChIKey is HBHMUDRWWLIWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N4O/c1-14(21(29)26-20-11-18(23)17(22)10-19(20)24)28-8-6-27(7-9-28)13-16-4-2-15(12-25)3-5-16/h2-5,10-11,14H,6-9,13H2,1H3,(H,26,29).
What are the key properties of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide?
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide has a molecular weight of 451.79 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide is sourced from PubChem (CID 55355629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).