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

C20H29F3N2O2 — CID 70873916

IUPACmethyl 3-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate
SMILESCCN(c1cc(C(F)(F)F)cc(C(=O)OC)c1C)C1CCN(C(C)C)CC1
InChIInChI=1S/C20H29F3N2O2/c1-6-25(16-7-9-24(10-8-16)13(2)3)18-12-15(20(21,22)23)11-17(14(18)4)19(26)27-5/h11-13,16H,6-10H2,1-5H3
InChIKeyQATRFMLQLNSQQJ-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.50
Rot. Bonds5

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

methyl 3-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate (PubChem CID 70873916) has the molecular formula C20H29F3N2O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is methyl 3-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate
PubChem CID70873916
Molecular FormulaC20H29F3N2O2
Molecular Weight386.46 g/mol
Exact Mass386.22
IUPAC Namemethyl 3-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate
SMILESCCN(c1cc(C(F)(F)F)cc(C(=O)OC)c1C)C1CCN(C(C)C)CC1
InChIInChI=1S/C20H29F3N2O2/c1-6-25(16-7-9-24(10-8-16)13(2)3)18-12-15(20(21,22)23)11-17(14(18)4)19(26)27-5/h11-13,16H,6-10H2,1-5H3
InChIKeyQATRFMLQLNSQQJ-UHFFFAOYSA-N
XLogP4.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.50
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-propan-2-ylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate (CID 70873916) is methyl 3-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate is CCN(c1cc(C(F)(F)F)cc(C(=O)OC)c1C)C1CCN(C(C)C)CC1.
What is the InChIKey of methyl 3-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate?
The InChIKey is QATRFMLQLNSQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O2/c1-6-25(16-7-9-24(10-8-16)13(2)3)18-12-15(20(21,22)23)11-17(14(18)4)19(26)27-5/h11-13,16H,6-10H2,1-5H3.
What are the key properties of methyl 3-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate?
methyl 3-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate has a molecular weight of 386.46 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 70873916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).