methyl 4-[[4-[(1S)-1-[methyl(propanoyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]benzoate

C27H33F3N2O3 — CID 125155183

IUPACmethyl 4-[[4-[(1S)-1-[methyl(propanoyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]benzoate
SMILESCCC(=O)N(C)[C@@H](Cc1cccc(C(F)(F)F)c1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C27H33F3N2O3/c1-4-25(33)31(2)24(17-20-6-5-7-23(16-20)27(28,29)30)21-12-14-32(15-13-21)18-19-8-10-22(11-9-19)26(34)35-3/h5-11,16,21,24H,4,12-15,17-18H2,1-3H3/t24-/m0/s1
InChIKeyDBMDOQCKQANLMR-DEOSSOPVSA-N
MW490.57 g/mol
LogP5.18
Rot. Bonds8

About methyl 4-[[4-[(1S)-1-[methyl(propanoyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]benzoate

methyl 4-[[4-[(1S)-1-[methyl(propanoyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]benzoate (PubChem CID 125155183) has the molecular formula C27H33F3N2O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is methyl 4-[[4-[(1S)-1-[methyl(propanoyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(1S)-1-[methyl(propanoyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]benzoate
PubChem CID125155183
Molecular FormulaC27H33F3N2O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Namemethyl 4-[[4-[(1S)-1-[methyl(propanoyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]benzoate
SMILESCCC(=O)N(C)[C@@H](Cc1cccc(C(F)(F)F)c1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C27H33F3N2O3/c1-4-25(33)31(2)24(17-20-6-5-7-23(16-20)27(28,29)30)21-12-14-32(15-13-21)18-19-8-10-22(11-9-19)26(34)35-3/h5-11,16,21,24H,4,12-15,17-18H2,1-3H3/t24-/m0/s1
InChIKeyDBMDOQCKQANLMR-DEOSSOPVSA-N
XLogP5.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[4-[(1S)-1-[methyl(propanoyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzoate
CID 133123584
N-methyl-N-[(1S)-2-phenyl-1-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]pyridine-2-carboxamide
CID 42318970
N-methyl-N-[2-phenyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
CID 45186686
4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid
CID 167874854
3-ethoxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 55945762
2-(4-ethoxyphenoxy)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 86812682
methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate
CID 55760139
methyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate
CID 60512684
4-[(4-benzylpiperidin-1-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42850871
3-chloro-4,5-dimethoxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 55946382
4-(dimethylsulfamoyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 55946515
methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 90495331

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(1S)-1-[methyl(propanoyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(1S)-1-[methyl(propanoyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]benzoate (CID 125155183) is methyl 4-[[4-[(1S)-1-[methyl(propanoyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(1S)-1-[methyl(propanoyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(1S)-1-[methyl(propanoyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]benzoate is CCC(=O)N(C)[C@@H](Cc1cccc(C(F)(F)F)c1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1.
What is the InChIKey of methyl 4-[[4-[(1S)-1-[methyl(propanoyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]benzoate?
The InChIKey is DBMDOQCKQANLMR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33F3N2O3/c1-4-25(33)31(2)24(17-20-6-5-7-23(16-20)27(28,29)30)21-12-14-32(15-13-21)18-19-8-10-22(11-9-19)26(34)35-3/h5-11,16,21,24H,4,12-15,17-18H2,1-3H3/t24-/m0/s1.
What are the key properties of methyl 4-[[4-[(1S)-1-[methyl(propanoyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-[(1S)-1-[methyl(propanoyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 490.57 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(1S)-1-[methyl(propanoyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 125155183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).