dimethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate

C24H26F3N3O4 — CID 135127201

IUPACdimethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate
SMILESCOC(=O)C(=CNc1cccc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1)C(=O)OC
InChIInChI=1S/C24H26F3N3O4/c1-33-22(31)21(23(32)34-2)15-28-19-5-3-4-17(14-19)16-29-10-12-30(13-11-29)20-8-6-18(7-9-20)24(25,26)27/h3-9,14-15,28H,10-13,16H2,1-2H3
InChIKeyFBVDDWGQXUUKBI-UHFFFAOYSA-N
MW477.48 g/mol
LogP3.67
Rot. Bonds7

About dimethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate

dimethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate (PubChem CID 135127201) has the molecular formula C24H26F3N3O4 and a molecular weight of 477.48 g/mol. Its IUPAC name is dimethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate
PubChem CID135127201
Molecular FormulaC24H26F3N3O4
Molecular Weight477.48 g/mol
Exact Mass477.19
IUPAC Namedimethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate
SMILESCOC(=O)C(=CNc1cccc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1)C(=O)OC
InChIInChI=1S/C24H26F3N3O4/c1-33-22(31)21(23(32)34-2)15-28-19-5-3-4-17(14-19)16-29-10-12-30(13-11-29)20-8-6-18(7-9-20)24(25,26)27/h3-9,14-15,28H,10-13,16H2,1-2H3
InChIKeyFBVDDWGQXUUKBI-UHFFFAOYSA-N
XLogP3.67
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]anilino]methylidene]propanedioate
CID 135126765
3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline
CID 135127202
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one
CID 100934736
methyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate
CID 69085600
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide
CID 160823841
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
4-piperidin-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 131945744
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 162370226
N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45480770

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate (CID 135127201) is dimethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate is COC(=O)C(=CNc1cccc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate?
The InChIKey is FBVDDWGQXUUKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O4/c1-33-22(31)21(23(32)34-2)15-28-19-5-3-4-17(14-19)16-29-10-12-30(13-11-29)20-8-6-18(7-9-20)24(25,26)27/h3-9,14-15,28H,10-13,16H2,1-2H3.
What are the key properties of dimethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate?
dimethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate has a molecular weight of 477.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate is sourced from PubChem (CID 135127201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).