[6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate

C30H26F3N3O2 — CID 91078707

IUPAC[6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(Oc1ccc(N2CCN(Cc3ccccc3)CC2)nc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H26F3N3O2/c31-30(32,33)24-12-10-23(11-13-24)26-8-4-5-9-27(26)29(37)38-25-14-15-28(34-20-25)36-18-16-35(17-19-36)21-22-6-2-1-3-7-22/h1-15,20H,16-19,21H2
InChIKeyXKGOAKITTLGTTK-UHFFFAOYSA-N
MW517.55 g/mol
LogP6.31
Rot. Bonds6

About [6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate

[6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 91078707) has the molecular formula C30H26F3N3O2 and a molecular weight of 517.55 g/mol. Its IUPAC name is [6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID91078707
Molecular FormulaC30H26F3N3O2
Molecular Weight517.55 g/mol
Exact Mass517.20
IUPAC Name[6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(Oc1ccc(N2CCN(Cc3ccccc3)CC2)nc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H26F3N3O2/c31-30(32,33)24-12-10-23(11-13-24)26-8-4-5-9-27(26)29(37)38-25-14-15-28(34-20-25)36-18-16-35(17-19-36)21-22-6-2-1-3-7-22/h1-15,20H,16-19,21H2
InChIKeyXKGOAKITTLGTTK-UHFFFAOYSA-N
XLogP6.31
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]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

6-(4-benzylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide
CID 53354399
[2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594535
N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 91268853
1-pyridin-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 763101
N-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 10187243
[2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67593589
[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594404
[2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594157
3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid
CID 122028627
1-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 45277944
N-(6-piperazin-1-yl-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70001265
N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 42857326

Frequently Asked Questions

What is the IUPAC name of [6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 91078707) is [6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate is O=C(Oc1ccc(N2CCN(Cc3ccccc3)CC2)nc1)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is XKGOAKITTLGTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O2/c31-30(32,33)24-12-10-23(11-13-24)26-8-4-5-9-27(26)29(37)38-25-14-15-28(34-20-25)36-18-16-35(17-19-36)21-22-6-2-1-3-7-22/h1-15,20H,16-19,21H2.
What are the key properties of [6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 517.55 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 91078707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).