methyl 2-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate

C29H30F3N3O4 — CID 46102692

IUPACmethyl 2-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(CCOC(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H30F3N3O4/c1-38-27(36)24-12-5-6-13-25(24)33-28(37)35-16-14-34(15-17-35)18-19-39-26(21-8-3-2-4-9-21)22-10-7-11-23(20-22)29(30,31)32/h2-13,20,26H,14-19H2,1H3,(H,33,37)
InChIKeyZSDUIHBWFIHDJG-UHFFFAOYSA-N
MW541.57 g/mol
LogP5.45
Rot. Bonds8

About methyl 2-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate

methyl 2-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 46102692) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is methyl 2-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID46102692
Molecular FormulaC29H30F3N3O4
Molecular Weight541.57 g/mol
Exact Mass541.22
IUPAC Namemethyl 2-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(CCOC(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H30F3N3O4/c1-38-27(36)24-12-5-6-13-25(24)33-28(37)35-16-14-34(15-17-35)18-19-39-26(21-8-3-2-4-9-21)22-10-7-11-23(20-22)29(30,31)32/h2-13,20,26H,14-19H2,1H3,(H,33,37)
InChIKeyZSDUIHBWFIHDJG-UHFFFAOYSA-N
XLogP5.45
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

4-[2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
CID 98404773
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
1-(3,5-difluorophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine
CID 46102646
methyl 2-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107902
methyl 2-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107758
ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate
CID 113110699
methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate
CID 109018375
4-(2-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113104985
1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine
CID 46102551
4-butyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17185768
methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate
CID 98159469
methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 113114335

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate (CID 46102692) is methyl 2-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCN(CCOC(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl 2-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is ZSDUIHBWFIHDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4/c1-38-27(36)24-12-5-6-13-25(24)33-28(37)35-16-14-34(15-17-35)18-19-39-26(21-8-3-2-4-9-21)22-10-7-11-23(20-22)29(30,31)32/h2-13,20,26H,14-19H2,1H3,(H,33,37).
What are the key properties of methyl 2-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate?
methyl 2-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 541.57 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 46102692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).