N-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide

C24H26F3N3O2 — CID 39761771

IUPACN-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H26F3N3O2/c1-17-5-3-6-18(2)23(17)28-21(31)16-29-11-13-30(14-12-29)22(32)10-9-19-7-4-8-20(15-19)24(25,26)27/h3-10,15H,11-14,16H2,1-2H3,(H,28,31)/b10-9+
InChIKeyNFPVTAFLLSJQOI-MDZDMXLPSA-N
MW445.49 g/mol
LogP4.12
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide (PubChem CID 39761771) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
PubChem CID39761771
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H26F3N3O2/c1-17-5-3-6-18(2)23(17)28-21(31)16-29-11-13-30(14-12-29)22(32)10-9-19-7-4-8-20(15-19)24(25,26)27/h3-10,15H,11-14,16H2,1-2H3,(H,28,31)/b10-9+
InChIKeyNFPVTAFLLSJQOI-MDZDMXLPSA-N
XLogP4.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39761944
2-[4-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 18204230
2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 154775298
N-(2-ethylphenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 9022461
2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 33266958
N-ethyl-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 39569178
(E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 55566732
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]acetamide
CID 17498739
2-[4-(2-amino-2-phenylpropanoyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 120594763
2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 134025024
N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 8787509
N-benzyl-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 30457276

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide (CID 39761771) is N-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide?
The InChIKey is NFPVTAFLLSJQOI-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-17-5-3-6-18(2)23(17)28-21(31)16-29-11-13-30(14-12-29)22(32)10-9-19-7-4-8-20(15-19)24(25,26)27/h3-10,15H,11-14,16H2,1-2H3,(H,28,31)/b10-9+.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide has a molecular weight of 445.49 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 39761771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).