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

C21H21F3N2O3 — CID 55760139

IUPACmethyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C21H21F3N2O3/c1-29-20(28)17-4-2-3-16(13-17)19(27)26-11-9-25(10-12-26)14-15-5-7-18(8-6-15)21(22,23)24/h2-8,13H,9-12,14H2,1H3
InChIKeyHJEZTMYAKUNNLY-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.45
Rot. Bonds4

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

methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate (PubChem CID 55760139) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate
PubChem CID55760139
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Namemethyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C21H21F3N2O3/c1-29-20(28)17-4-2-3-16(13-17)19(27)26-11-9-25(10-12-26)14-15-5-7-18(8-6-15)21(22,23)24/h2-8,13H,9-12,14H2,1H3
InChIKeyHJEZTMYAKUNNLY-UHFFFAOYSA-N
XLogP3.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-ethylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55433059
N-(cyclopropylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 37023245
1-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 55432883
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55361222
2,3-dihydro-1H-inden-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 24515375
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
methyl 2-methyl-5-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]furan-3-carboxylate
CID 78880347
1,3-benzodioxol-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17483209
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
[3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329553
(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915
3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]benzamide
CID 86993504

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate?
The IUPAC name of methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate (CID 55760139) is methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate?
The canonical SMILES for methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate?
The InChIKey is HJEZTMYAKUNNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-29-20(28)17-4-2-3-16(13-17)19(27)26-11-9-25(10-12-26)14-15-5-7-18(8-6-15)21(22,23)24/h2-8,13H,9-12,14H2,1H3.
What are the key properties of methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate?
methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate has a molecular weight of 406.40 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 55760139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).