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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Related Compounds

Methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate
CID 1475138
Methyl 2-{[4-(4-fluorophenyl)piperazino]methyl}-3-nitrobenzenecarboxylate
CID 1482209
Methyl 2-{[4-(2,6-dimethylphenyl)piperazino]methyl}-3-nitrobenzenecarboxylate
CID 1482211
Methyl 3-amino-2-(piperidinomethyl)benzenecarboxylate
CID 1478179
Methyl 3-amino-2-{[4-(2,6-dimethylphenyl)piperazino]methyl}benzenecarboxylate
CID 1475134
Methyl 3-amino-2-[(4-benzylpiperidino)methyl]benzenecarboxylate
CID 1482082
Ethyl 2-pyrrolidin-1-yl-4,6-bis(trifluoromethyl)benzoate
CID 12177063
ethyl 3-(dimethylamino)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzoate
CID 101912501
methyl 4-[5-fluoro-1-(2-methylphenyl)-3,6-dihydro-2H-pyridin-4-yl]benzoate
CID 177406025
Methyl 3-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)benzoate
CID 8547807
Methyl 4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzoate
CID 8547895
Ethyl 3-(4-aminopiperidin-1-yl)-2-fluorobenzoate
CID 17832501

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).