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

C18H25F3N2O2 — CID 70873889

IUPACmethyl 3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate
SMILESCCN(c1cc(C(F)(F)F)cc(C(=O)OC)c1C)C1CCN(C)CC1
InChIInChI=1S/C18H25F3N2O2/c1-5-23(14-6-8-22(3)9-7-14)16-11-13(18(19,20)21)10-15(12(16)2)17(24)25-4/h10-11,14H,5-9H2,1-4H3
InChIKeyOXKNVBBBSSSAHN-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.72
Rot. Bonds4

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

methyl 3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate (PubChem CID 70873889) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is methyl 3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate
PubChem CID70873889
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Namemethyl 3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate
SMILESCCN(c1cc(C(F)(F)F)cc(C(=O)OC)c1C)C1CCN(C)CC1
InChIInChI=1S/C18H25F3N2O2/c1-5-23(14-6-8-22(3)9-7-14)16-11-13(18(19,20)21)10-15(12(16)2)17(24)25-4/h10-11,14H,5-9H2,1-4H3
InChIKeyOXKNVBBBSSSAHN-UHFFFAOYSA-N
XLogP3.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate (CID 70873889) is methyl 3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate is CCN(c1cc(C(F)(F)F)cc(C(=O)OC)c1C)C1CCN(C)CC1.
What is the InChIKey of methyl 3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate?
The InChIKey is OXKNVBBBSSSAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-5-23(14-6-8-22(3)9-7-14)16-11-13(18(19,20)21)10-15(12(16)2)17(24)25-4/h10-11,14H,5-9H2,1-4H3.
What are the key properties of methyl 3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate?
methyl 3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate has a molecular weight of 358.40 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 70873889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).