dimethyl 4-[2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate

C26H27F3N2O6S — CID 22498348

IUPACdimethyl 4-[2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate
SMILESC=C(C(=O)N1CCN(C(=O)OC)CC1C(=O)OC)c1ccc(Sc2ccccc2OCC)c(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N2O6S/c1-5-37-20-8-6-7-9-22(20)38-21-11-10-17(14-18(21)26(27,28)29)16(2)23(32)31-13-12-30(25(34)36-4)15-19(31)24(33)35-3/h6-11,14,19H,2,5,12-13,15H2,1,3-4H3
InChIKeyHXPHVGRKEZOMHN-UHFFFAOYSA-N
MW552.57 g/mol
LogP4.72
Rot. Bonds7

About dimethyl 4-[2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate

dimethyl 4-[2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate (PubChem CID 22498348) has the molecular formula C26H27F3N2O6S and a molecular weight of 552.57 g/mol. Its IUPAC name is dimethyl 4-[2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate
PubChem CID22498348
Molecular FormulaC26H27F3N2O6S
Molecular Weight552.57 g/mol
Exact Mass552.15
IUPAC Namedimethyl 4-[2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate
SMILESC=C(C(=O)N1CCN(C(=O)OC)CC1C(=O)OC)c1ccc(Sc2ccccc2OCC)c(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N2O6S/c1-5-37-20-8-6-7-9-22(20)38-21-11-10-17(14-18(21)26(27,28)29)16(2)23(32)31-13-12-30(25(34)36-4)15-19(31)24(33)35-3/h6-11,14,19H,2,5,12-13,15H2,1,3-4H3
InChIKeyHXPHVGRKEZOMHN-UHFFFAOYSA-N
XLogP4.72
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.57
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 4-[2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 1-(2-ethoxyphenyl)aziridine-2-carboxylate
CID 117009920
ethyl 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate
CID 87955443
tert-butyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 22498306
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
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate
CID 110803291
dimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate
CID 174436614
methyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 117009928
formaldehyde;4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylpyridine
CID 142106417
2-(2-ethoxyphenoxy)-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide
CID 108552674
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-[2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate (CID 22498348) is dimethyl 4-[2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-[2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-[2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate is C=C(C(=O)N1CCN(C(=O)OC)CC1C(=O)OC)c1ccc(Sc2ccccc2OCC)c(C(F)(F)F)c1.
What is the InChIKey of dimethyl 4-[2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate?
The InChIKey is HXPHVGRKEZOMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O6S/c1-5-37-20-8-6-7-9-22(20)38-21-11-10-17(14-18(21)26(27,28)29)16(2)23(32)31-13-12-30(25(34)36-4)15-19(31)24(33)35-3/h6-11,14,19H,2,5,12-13,15H2,1,3-4H3.
What are the key properties of dimethyl 4-[2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate?
dimethyl 4-[2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate has a molecular weight of 552.57 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate is sourced from PubChem (CID 22498348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).