methyl 2-amino-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate

C27H27F3N2O2 — CID 66605237

IUPACmethyl 2-amino-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)cc(-c2ccc(N3CCC(C)CC3)cc2)c1N
InChIInChI=1S/C27H27F3N2O2/c1-17-10-12-32(13-11-17)22-8-6-18(7-9-22)23-15-20(16-24(25(23)31)26(33)34-2)19-4-3-5-21(14-19)27(28,29)30/h3-9,14-17H,10-13,31H2,1-2H3
InChIKeyMMZARGPYQZHZIZ-UHFFFAOYSA-N
MW468.52 g/mol
LogP6.64
Rot. Bonds4

About methyl 2-amino-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate

methyl 2-amino-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate (PubChem CID 66605237) has the molecular formula C27H27F3N2O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is methyl 2-amino-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate
PubChem CID66605237
Molecular FormulaC27H27F3N2O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Namemethyl 2-amino-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)cc(-c2ccc(N3CCC(C)CC3)cc2)c1N
InChIInChI=1S/C27H27F3N2O2/c1-17-10-12-32(13-11-17)22-8-6-18(7-9-22)23-15-20(16-24(25(23)31)26(33)34-2)19-4-3-5-21(14-19)27(28,29)30/h3-9,14-17H,10-13,31H2,1-2H3
InChIKeyMMZARGPYQZHZIZ-UHFFFAOYSA-N
XLogP6.64
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 2-amino-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate (CID 66605237) is methyl 2-amino-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 2-amino-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 2-amino-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate is COC(=O)c1cc(-c2cccc(C(F)(F)F)c2)cc(-c2ccc(N3CCC(C)CC3)cc2)c1N.
What is the InChIKey of methyl 2-amino-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate?
The InChIKey is MMZARGPYQZHZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O2/c1-17-10-12-32(13-11-17)22-8-6-18(7-9-22)23-15-20(16-24(25(23)31)26(33)34-2)19-4-3-5-21(14-19)27(28,29)30/h3-9,14-17H,10-13,31H2,1-2H3.
What are the key properties of methyl 2-amino-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate?
methyl 2-amino-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate has a molecular weight of 468.52 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 66605237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).