2-(4-chloro-3-methylphenoxy)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]acetamide

C21H21ClF3N3O3 — CID 17358546

IUPAC2-(4-chloro-3-methylphenoxy)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]acetamide
SMILESCc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)ccc1Cl
InChIInChI=1S/C21H21ClF3N3O3/c1-14-12-17(6-7-18(14)22)31-13-19(29)26-15-2-4-16(5-3-15)27-8-10-28(11-9-27)20(30)21(23,24)25/h2-7,12H,8-11,13H2,1H3,(H,26,29)
InChIKeySVGNENOWQCSIKS-UHFFFAOYSA-N
MW455.86 g/mol
LogP3.88
Rot. Bonds5

About 2-(4-chloro-3-methylphenoxy)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]acetamide

2-(4-chloro-3-methylphenoxy)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 17358546) has the molecular formula C21H21ClF3N3O3 and a molecular weight of 455.86 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]acetamide
PubChem CID17358546
Molecular FormulaC21H21ClF3N3O3
Molecular Weight455.86 g/mol
Exact Mass455.12
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]acetamide
SMILESCc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)ccc1Cl
InChIInChI=1S/C21H21ClF3N3O3/c1-14-12-17(6-7-18(14)22)31-13-19(29)26-15-2-4-16(5-3-15)27-8-10-28(11-9-27)20(30)21(23,24)25/h2-7,12H,8-11,13H2,1H3,(H,26,29)
InChIKeySVGNENOWQCSIKS-UHFFFAOYSA-N
XLogP3.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.86
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 3793985
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 1289050
2-(4-chloro-3-methylphenoxy)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide
CID 17358425
N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 7105914
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 6461848
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 1245566
2-(4-chloro-3-methylphenoxy)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide
CID 3343522
2-(4-chloro-3-methylphenoxy)-N-(4-ethylphenyl)acetamide
CID 841196
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 21216589
2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 17335458
2-(4-chloro-3-methylphenoxy)-N-[4-(piperidin-1-ylmethyl)phenyl]acetamide
CID 2197171
2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 1056071

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]acetamide (CID 17358546) is 2-(4-chloro-3-methylphenoxy)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]acetamide is Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is SVGNENOWQCSIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3/c1-14-12-17(6-7-18(14)22)31-13-19(29)26-15-2-4-16(5-3-15)27-8-10-28(11-9-27)20(30)21(23,24)25/h2-7,12H,8-11,13H2,1H3,(H,26,29).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]acetamide?
2-(4-chloro-3-methylphenoxy)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 455.86 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 17358546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).