methyl 2-[(2R,4S)-1-benzyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate

C22H26F3NO2 — CID 70950098

IUPACmethyl 2-[(2R,4S)-1-benzyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate
SMILESCOC(=O)C[C@H]1CCN(Cc2ccccc2)[C@@H](C2C=CC(C(F)(F)F)=CC2)C1
InChIInChI=1S/C22H26F3NO2/c1-28-21(27)14-17-11-12-26(15-16-5-3-2-4-6-16)20(13-17)18-7-9-19(10-8-18)22(23,24)25/h2-7,9-10,17-18,20H,8,11-15H2,1H3/t17-,18?,20+/m0/s1
InChIKeyUCTOYVZCZSEVMH-NKUTVCTDSA-N
MW393.45 g/mol
LogP4.90
Rot. Bonds5

About methyl 2-[(2R,4S)-1-benzyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate

methyl 2-[(2R,4S)-1-benzyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate (PubChem CID 70950098) has the molecular formula C22H26F3NO2 and a molecular weight of 393.45 g/mol. Its IUPAC name is methyl 2-[(2R,4S)-1-benzyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4S)-1-benzyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate
PubChem CID70950098
Molecular FormulaC22H26F3NO2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Namemethyl 2-[(2R,4S)-1-benzyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate
SMILESCOC(=O)C[C@H]1CCN(Cc2ccccc2)[C@@H](C2C=CC(C(F)(F)F)=CC2)C1
InChIInChI=1S/C22H26F3NO2/c1-28-21(27)14-17-11-12-26(15-16-5-3-2-4-6-16)20(13-17)18-7-9-19(10-8-18)22(23,24)25/h2-7,9-10,17-18,20H,8,11-15H2,1H3/t17-,18?,20+/m0/s1
InChIKeyUCTOYVZCZSEVMH-NKUTVCTDSA-N
XLogP4.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(2R,4S)-1-benzyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate 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 2-[(2R,4S)-1-benzyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[(2R,4S)-1-benzyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate (CID 70950098) is methyl 2-[(2R,4S)-1-benzyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4S)-1-benzyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4S)-1-benzyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate is COC(=O)C[C@H]1CCN(Cc2ccccc2)[C@@H](C2C=CC(C(F)(F)F)=CC2)C1.
What is the InChIKey of methyl 2-[(2R,4S)-1-benzyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate?
The InChIKey is UCTOYVZCZSEVMH-NKUTVCTDSA-N. The full InChI is InChI=1S/C22H26F3NO2/c1-28-21(27)14-17-11-12-26(15-16-5-3-2-4-6-16)20(13-17)18-7-9-19(10-8-18)22(23,24)25/h2-7,9-10,17-18,20H,8,11-15H2,1H3/t17-,18?,20+/m0/s1.
What are the key properties of methyl 2-[(2R,4S)-1-benzyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate?
methyl 2-[(2R,4S)-1-benzyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate has a molecular weight of 393.45 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4S)-1-benzyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate is sourced from PubChem (CID 70950098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).