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

C23H28F3NO2 — CID 70924538

IUPACmethyl 2-[(2R,4S)-1-(1-phenylethyl)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate
SMILESCOC(=O)C[C@H]1CCN(C(C)c2ccccc2)[C@@H](C2C=CC(C(F)(F)F)=CC2)C1
InChIInChI=1S/C23H28F3NO2/c1-16(18-6-4-3-5-7-18)27-13-12-17(15-22(28)29-2)14-21(27)19-8-10-20(11-9-19)23(24,25)26/h3-8,10-11,16-17,19,21H,9,12-15H2,1-2H3/t16?,17-,19?,21+/m0/s1
InChIKeyVGABSFDMDQJLHV-DBOINVBNSA-N
MW407.48 g/mol
LogP5.46
Rot. Bonds5

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

methyl 2-[(2R,4S)-1-(1-phenylethyl)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate (PubChem CID 70924538) has the molecular formula C23H28F3NO2 and a molecular weight of 407.48 g/mol. Its IUPAC name is methyl 2-[(2R,4S)-1-(1-phenylethyl)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4S)-1-(1-phenylethyl)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate
PubChem CID70924538
Molecular FormulaC23H28F3NO2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Namemethyl 2-[(2R,4S)-1-(1-phenylethyl)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate
SMILESCOC(=O)C[C@H]1CCN(C(C)c2ccccc2)[C@@H](C2C=CC(C(F)(F)F)=CC2)C1
InChIInChI=1S/C23H28F3NO2/c1-16(18-6-4-3-5-7-18)27-13-12-17(15-22(28)29-2)14-21(27)19-8-10-20(11-9-19)23(24,25)26/h3-8,10-11,16-17,19,21H,9,12-15H2,1-2H3/t16?,17-,19?,21+/m0/s1
InChIKeyVGABSFDMDQJLHV-DBOINVBNSA-N
XLogP5.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(2R,4S)-1-(1-phenylethyl)-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

Related Compounds

Win 35428
CID 105056
Lbt-999
CID 57391708
N-Benzylmethylphenidate
CID 52948224
methyl (2S,3S)-8-[(E)-4-fluorobut-2-enyl]-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 49863748
methyl (1R,2S,3S,5S)-8-[(E)-4-fluorobut-2-enyl]-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 57391657
methyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 57391709
8-(2-Fluoro-ethyl)-3-p-tolyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 18714483
8-(3-Fluoro-propyl)-3-p-tolyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 18714484
2-[(2S,3R)-1-(2,8-dimethylnonan-5-yl)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963625
2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 24964342
2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid
CID 24964343
{(2R,4S)-1-[(1R)-4,4-dimethyl-1-(3,3,3-trifluoropropyl)pentyl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl}acetic acid
CID 24964696

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4S)-1-(1-phenylethyl)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[(2R,4S)-1-(1-phenylethyl)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate (CID 70924538) is methyl 2-[(2R,4S)-1-(1-phenylethyl)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4S)-1-(1-phenylethyl)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4S)-1-(1-phenylethyl)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate is COC(=O)C[C@H]1CCN(C(C)c2ccccc2)[C@@H](C2C=CC(C(F)(F)F)=CC2)C1.
What is the InChIKey of methyl 2-[(2R,4S)-1-(1-phenylethyl)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate?
The InChIKey is VGABSFDMDQJLHV-DBOINVBNSA-N. The full InChI is InChI=1S/C23H28F3NO2/c1-16(18-6-4-3-5-7-18)27-13-12-17(15-22(28)29-2)14-21(27)19-8-10-20(11-9-19)23(24,25)26/h3-8,10-11,16-17,19,21H,9,12-15H2,1-2H3/t16?,17-,19?,21+/m0/s1.
What are the key properties of methyl 2-[(2R,4S)-1-(1-phenylethyl)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate?
methyl 2-[(2R,4S)-1-(1-phenylethyl)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate has a molecular weight of 407.48 g/mol, XLogP of 5.46, 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-(1-phenylethyl)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate is sourced from PubChem (CID 70924538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).