methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate

C20H20F3N3O3 — CID 3820124

IUPACmethyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C20H20F3N3O3/c1-29-18(27)14-4-2-6-16(12-14)24-19(28)26-10-8-25(9-11-26)17-7-3-5-15(13-17)20(21,22)23/h2-7,12-13H,8-11H2,1H3,(H,24,28)
InChIKeyJEKIQTVHBLJNHS-UHFFFAOYSA-N
MW407.39 g/mol
LogP3.85
Rot. Bonds3

About methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate

methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 3820124) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID3820124
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Namemethyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C20H20F3N3O3/c1-29-18(27)14-4-2-6-16(12-14)24-19(28)26-10-8-25(9-11-26)17-7-3-5-15(13-17)20(21,22)23/h2-7,12-13H,8-11H2,1H3,(H,24,28)
InChIKeyJEKIQTVHBLJNHS-UHFFFAOYSA-N
XLogP3.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2982408
N-(3,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114108
methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113114297
4-(3-acetylphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114133
4-(4-acetylphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2210407
methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
4-(4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4129039
methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate
CID 3810265
methyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate
CID 53052228
methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112396
N-[4-(dimethylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 1485505
methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate
CID 3676674

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate (CID 3820124) is methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is JEKIQTVHBLJNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-29-18(27)14-4-2-6-16(12-14)24-19(28)26-10-8-25(9-11-26)17-7-3-5-15(13-17)20(21,22)23/h2-7,12-13H,8-11H2,1H3,(H,24,28).
What are the key properties of methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate?
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 407.39 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 3820124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).