methyl 4-[[methyl-[(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]methyl]benzoate

C18H23F3N2O3 — CID 97061327

IUPACmethyl 4-[[methyl-[(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)[C@@H]2CCCN(CC(F)(F)F)C2)cc1
InChIInChI=1S/C18H23F3N2O3/c1-22(10-13-5-7-14(8-6-13)17(25)26-2)16(24)15-4-3-9-23(11-15)12-18(19,20)21/h5-8,15H,3-4,9-12H2,1-2H3/t15-/m1/s1
InChIKeyKVAUICGLUNDSBY-OAHLLOKOSA-N
MW372.39 g/mol
LogP2.71
Rot. Bonds5

About methyl 4-[[methyl-[(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]methyl]benzoate

methyl 4-[[methyl-[(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]methyl]benzoate (PubChem CID 97061327) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is methyl 4-[[methyl-[(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[methyl-[(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]methyl]benzoate
PubChem CID97061327
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Namemethyl 4-[[methyl-[(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)[C@@H]2CCCN(CC(F)(F)F)C2)cc1
InChIInChI=1S/C18H23F3N2O3/c1-22(10-13-5-7-14(8-6-13)17(25)26-2)16(24)15-4-3-9-23(11-15)12-18(19,20)21/h5-8,15H,3-4,9-12H2,1-2H3/t15-/m1/s1
InChIKeyKVAUICGLUNDSBY-OAHLLOKOSA-N
XLogP2.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[methyl-[(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[methyl-[(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[methyl-[(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]methyl]benzoate (CID 97061327) is methyl 4-[[methyl-[(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[methyl-[(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[methyl-[(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(C)C(=O)[C@@H]2CCCN(CC(F)(F)F)C2)cc1.
What is the InChIKey of methyl 4-[[methyl-[(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]methyl]benzoate?
The InChIKey is KVAUICGLUNDSBY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-22(10-13-5-7-14(8-6-13)17(25)26-2)16(24)15-4-3-9-23(11-15)12-18(19,20)21/h5-8,15H,3-4,9-12H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl 4-[[methyl-[(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]methyl]benzoate?
methyl 4-[[methyl-[(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]methyl]benzoate has a molecular weight of 372.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[methyl-[(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 97061327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).