methyl 1-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate

C20H25F3N2O3 — CID 86708268

IUPACmethyl 1-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CCN(C)CC1
InChIInChI=1S/C20H25F3N2O3/c1-24-10-8-19(9-11-24,18(27)28-2)13-25(17(26)20(21,22)23)16-12-15(16)14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyGTFDYLXKTAVDRF-JKSUJKDBSA-N
MW398.43 g/mol
LogP2.82
Rot. Bonds5

About methyl 1-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate

methyl 1-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate (PubChem CID 86708268) has the molecular formula C20H25F3N2O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is methyl 1-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate
PubChem CID86708268
Molecular FormulaC20H25F3N2O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC Namemethyl 1-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CCN(C)CC1
InChIInChI=1S/C20H25F3N2O3/c1-24-10-8-19(9-11-24,18(27)28-2)13-25(17(26)20(21,22)23)16-12-15(16)14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyGTFDYLXKTAVDRF-JKSUJKDBSA-N
XLogP2.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate 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 1-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate (CID 86708268) is methyl 1-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate is COC(=O)C1(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CCN(C)CC1.
What is the InChIKey of methyl 1-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate?
The InChIKey is GTFDYLXKTAVDRF-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H25F3N2O3/c1-24-10-8-19(9-11-24,18(27)28-2)13-25(17(26)20(21,22)23)16-12-15(16)14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of methyl 1-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate?
methyl 1-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate has a molecular weight of 398.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 86708268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).