N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide

C13H15ClF3N3O — CID 17334956

IUPACN-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESCN1CCN(c2ccc(NC(=O)C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C13H15ClF3N3O/c1-19-4-6-20(7-5-19)11-3-2-9(8-10(11)14)18-12(21)13(15,16)17/h2-3,8H,4-7H2,1H3,(H,18,21)
InChIKeyAAZWQIVHPPEYSW-UHFFFAOYSA-N
MW321.73 g/mol
LogP2.59
Rot. Bonds2

About N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide

N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 17334956) has the molecular formula C13H15ClF3N3O and a molecular weight of 321.73 g/mol. Its IUPAC name is N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID17334956
Molecular FormulaC13H15ClF3N3O
Molecular Weight321.73 g/mol
Exact Mass321.09
IUPAC NameN-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESCN1CCN(c2ccc(NC(=O)C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C13H15ClF3N3O/c1-19-4-6-20(7-5-19)11-3-2-9(8-10(11)14)18-12(21)13(15,16)17/h2-3,8H,4-7H2,1H3,(H,18,21)
InChIKeyAAZWQIVHPPEYSW-UHFFFAOYSA-N
XLogP2.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 141195641
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 2996154
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 17102762
2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
CID 62729167
2,2,2-trifluoro-N-(1-methyl-2,3-dihydroindol-6-yl)acetamide
CID 153408429
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-phenoxyacetamide
CID 2995302
3,5-dichloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-methoxybenzamide
CID 3966060
methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 91677060
N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 43913412
2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 2981763
2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide
CID 17318345
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 6461050

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide (CID 17334956) is N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide is CN1CCN(c2ccc(NC(=O)C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is AAZWQIVHPPEYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O/c1-19-4-6-20(7-5-19)11-3-2-9(8-10(11)14)18-12(21)13(15,16)17/h2-3,8H,4-7H2,1H3,(H,18,21).
What are the key properties of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide?
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 321.73 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 17334956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).