methyl 4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzoate

C28H28F3N3O2 — CID 10117524

IUPACmethyl 4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzoate
SMILESCOC(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C28H28F3N3O2/c1-36-27(35)23-13-11-22(12-14-23)26(32-25-10-6-5-9-24(25)28(29,30)31)34-19-17-33(18-20-34)16-15-21-7-3-2-4-8-21/h2-14H,15-20H2,1H3/b32-26-
InChIKeyPOHXYNSOXPHFIP-FSRJSHLRSA-N
MW495.55 g/mol
LogP5.43
Rot. Bonds6

About methyl 4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzoate

methyl 4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzoate (PubChem CID 10117524) has the molecular formula C28H28F3N3O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is methyl 4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzoate
PubChem CID10117524
Molecular FormulaC28H28F3N3O2
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Namemethyl 4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzoate
SMILESCOC(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C28H28F3N3O2/c1-36-27(35)23-13-11-22(12-14-23)26(32-25-10-6-5-9-24(25)28(29,30)31)34-19-17-33(18-20-34)16-15-21-7-3-2-4-8-21/h2-14H,15-20H2,1H3/b32-26-
InChIKeyPOHXYNSOXPHFIP-FSRJSHLRSA-N
XLogP5.43
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzoate?
The IUPAC name of methyl 4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzoate (CID 10117524) is methyl 4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzoate.
What is the SMILES notation for methyl 4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzoate?
The canonical SMILES for methyl 4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzoate is COC(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CCN(CCc3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzoate?
The InChIKey is POHXYNSOXPHFIP-FSRJSHLRSA-N. The full InChI is InChI=1S/C28H28F3N3O2/c1-36-27(35)23-13-11-22(12-14-23)26(32-25-10-6-5-9-24(25)28(29,30)31)34-19-17-33(18-20-34)16-15-21-7-3-2-4-8-21/h2-14H,15-20H2,1H3/b32-26-.
What are the key properties of methyl 4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzoate?
methyl 4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzoate has a molecular weight of 495.55 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzoate is sourced from PubChem (CID 10117524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).