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

C24H25ClF3N3O2 — CID 39761944

IUPAC2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H25ClF3N3O2/c1-16-4-3-5-17(2)23(16)29-21(32)15-30-10-12-31(13-11-30)22(33)9-7-18-6-8-20(25)19(14-18)24(26,27)28/h3-9,14H,10-13,15H2,1-2H3,(H,29,32)/b9-7+
InChIKeyAVHAWOWODBZION-VQHVLOKHSA-N
MW479.93 g/mol
LogP4.77
Rot. Bonds5

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

2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 39761944) has the molecular formula C24H25ClF3N3O2 and a molecular weight of 479.93 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID39761944
Molecular FormulaC24H25ClF3N3O2
Molecular Weight479.93 g/mol
Exact Mass479.16
IUPAC Name2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H25ClF3N3O2/c1-16-4-3-5-17(2)23(16)29-21(32)15-30-10-12-31(13-11-30)22(33)9-7-18-6-8-20(25)19(14-18)24(26,27)28/h3-9,14H,10-13,15H2,1-2H3,(H,29,32)/b9-7+
InChIKeyAVHAWOWODBZION-VQHVLOKHSA-N
XLogP4.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.93
LogP ≤ 54.77
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

N-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 39761771
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one
CID 56533967
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 55587289
1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 126775563
2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 154775298
2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 134025024
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
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 46647899
1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 54161541
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]acetamide
CID 17498739
2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 31426573
ethyl 4-[(E)-3-[4-[4-[(E)-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 151225723

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 39761944) is 2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is AVHAWOWODBZION-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H25ClF3N3O2/c1-16-4-3-5-17(2)23(16)29-21(32)15-30-10-12-31(13-11-30)22(33)9-7-18-6-8-20(25)19(14-18)24(26,27)28/h3-9,14H,10-13,15H2,1-2H3,(H,29,32)/b9-7+.
What are the key properties of 2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 479.93 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 39761944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).