N-[(2S,3R)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

C20H29F3N2O5S — CID 146620260

IUPACN-[(2S,3R)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N[C@@H]1CCN[C@@H]1COC1CCC(c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3S.C2HF3O2/c1-24(21,22)20-17-11-12-19-18(17)13-23-16-9-7-15(8-10-16)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15-20H,7-13H2,1H3;(H,6,7)/t15?,16?,17-,18-;/m1./s1
InChIKeyHSJUVFYHSVIIJQ-DPGUSJAGSA-N
MW466.52 g/mol
LogP2.64
Rot. Bonds6

About N-[(2S,3R)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[(2S,3R)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146620260) has the molecular formula C20H29F3N2O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[(2S,3R)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S,3R)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146620260
Molecular FormulaC20H29F3N2O5S
Molecular Weight466.52 g/mol
Exact Mass466.17
IUPAC NameN-[(2S,3R)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N[C@@H]1CCN[C@@H]1COC1CCC(c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3S.C2HF3O2/c1-24(21,22)20-17-11-12-19-18(17)13-23-16-9-7-15(8-10-16)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15-20H,7-13H2,1H3;(H,6,7)/t15?,16?,17-,18-;/m1./s1
InChIKeyHSJUVFYHSVIIJQ-DPGUSJAGSA-N
XLogP2.64
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3R)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US11098029, Example 67
CID 154622444
US11098029, Example 24
CID 154622501
methyl (2R,3S,5R)-2-[[(1S,3R,4R)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
CID 154622581
US11098029, Example 18
CID 155054606
US11098029, Example 25
CID 155054704
methyl (2R,3S,5R)-3-(fluoromethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162644870
methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate
CID 162676844
US11098029, Example 23
CID 154622381
US11098029, Example 22
CID 154622384
US11098029, Example 26
CID 154622418
US11098029, Example 32
CID 154622435
US11098029, Example 21
CID 154622441

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S,3R)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 146620260) is N-[(2S,3R)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S,3R)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S,3R)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)N[C@@H]1CCN[C@@H]1COC1CCC(c2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S,3R)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is HSJUVFYHSVIIJQ-DPGUSJAGSA-N. The full InChI is InChI=1S/C18H28N2O3S.C2HF3O2/c1-24(21,22)20-17-11-12-19-18(17)13-23-16-9-7-15(8-10-16)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15-20H,7-13H2,1H3;(H,6,7)/t15?,16?,17-,18-;/m1./s1.
What are the key properties of N-[(2S,3R)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[(2S,3R)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 466.52 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146620260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).