methyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate

C22H28F4N2O5S — CID 178110082

IUPACmethyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(NS(C)(=O)=O)C1COC1CC=C(c2c(F)cccc2C(F)(F)F)CC1
InChIInChI=1S/C22H28F4N2O5S/c1-32-21(29)28-12-4-7-18(27-34(2,30)31)19(28)13-33-15-10-8-14(9-11-15)20-16(22(24,25)26)5-3-6-17(20)23/h3,5-6,8,15,18-19,27H,4,7,9-13H2,1-2H3
InChIKeyHFNUYCKLYZTQQI-UHFFFAOYSA-N
MW508.53 g/mol
LogP3.95
Rot. Bonds6

About methyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate

methyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate (PubChem CID 178110082) has the molecular formula C22H28F4N2O5S and a molecular weight of 508.53 g/mol. Its IUPAC name is methyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
PubChem CID178110082
Molecular FormulaC22H28F4N2O5S
Molecular Weight508.53 g/mol
Exact Mass508.17
IUPAC Namemethyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(NS(C)(=O)=O)C1COC1CC=C(c2c(F)cccc2C(F)(F)F)CC1
InChIInChI=1S/C22H28F4N2O5S/c1-32-21(29)28-12-4-7-18(27-34(2,30)31)19(28)13-33-15-10-8-14(9-11-15)20-16(22(24,25)26)5-3-6-17(20)23/h3,5-6,8,15,18-19,27H,4,7,9-13H2,1-2H3
InChIKeyHFNUYCKLYZTQQI-UHFFFAOYSA-N
XLogP3.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate with MolForge

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Related Compounds

methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 130310270
methyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate
CID 130310104
N-ethyl-2-[[4-(2-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxamide
CID 178110074
methyl (2S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 175456724
methyl 2-[(3-fluorophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137469744
methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 130310231
N-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 147487381
N-[(2R,3S)-1-acetyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310293
methyl 2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460984
N-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide
CID 130310275
N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310251
methyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460970

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The IUPAC name of methyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate (CID 178110082) is methyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate.
What is the SMILES notation for methyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The canonical SMILES for methyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate is COC(=O)N1CCCC(NS(C)(=O)=O)C1COC1CC=C(c2c(F)cccc2C(F)(F)F)CC1.
What is the InChIKey of methyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The InChIKey is HFNUYCKLYZTQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F4N2O5S/c1-32-21(29)28-12-4-7-18(27-34(2,30)31)19(28)13-33-15-10-8-14(9-11-15)20-16(22(24,25)26)5-3-6-17(20)23/h3,5-6,8,15,18-19,27H,4,7,9-13H2,1-2H3.
What are the key properties of methyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
methyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate has a molecular weight of 508.53 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate is sourced from PubChem (CID 178110082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).