N-[[(5R,7S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C20H29F3N2O5S — CID 155835774

IUPACN-[[(5R,7S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC[C@@H]1CCC[C@]2(CCN(CCc3ccccc3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3S.C2HF3O2/c1-24(21,22)19-14-17-8-5-10-18(23-17)11-13-20(15-18)12-9-16-6-3-2-4-7-16;3-2(4,5)1(6)7/h2-4,6-7,17,19H,5,8-15H2,1H3;(H,6,7)/t17-,18+;/m0./s1
InChIKeyRSWOFFBUJCOLIX-CJRXIRLBSA-N
MW466.52 g/mol
LogP2.43
Rot. Bonds6

About N-[[(5R,7S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[[(5R,7S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155835774) has the molecular formula C20H29F3N2O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[[(5R,7S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(5R,7S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155835774
Molecular FormulaC20H29F3N2O5S
Molecular Weight466.52 g/mol
Exact Mass466.17
IUPAC NameN-[[(5R,7S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC[C@@H]1CCC[C@]2(CCN(CCc3ccccc3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3S.C2HF3O2/c1-24(21,22)19-14-17-8-5-10-18(23-17)11-13-20(15-18)12-9-16-6-3-2-4-7-16;3-2(4,5)1(6)7/h2-4,6-7,17,19H,5,8-15H2,1H3;(H,6,7)/t17-,18+;/m0./s1
InChIKeyRSWOFFBUJCOLIX-CJRXIRLBSA-N
XLogP2.43
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022434
N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022796
N-[(2S,3R)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 146620260
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 146620262
N-[[(5R,7S)-2-[(3-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 97475778
N-[[(5R,7S)-2-[(2-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 97476126
N-[[(5S,7S)-2-[(2-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 124781767
N-[[(5S,7S)-2-[(3-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 124782027
N-[(5R,9R)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155825508
N-[[(3R,3aS,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826072
N-[[(3S,3aS,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155827272
N-[(5R,9R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155828702

Frequently Asked Questions

What is the IUPAC name of N-[[(5R,7S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(5R,7S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155835774) is N-[[(5R,7S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(5R,7S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(5R,7S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NC[C@@H]1CCC[C@]2(CCN(CCc3ccccc3)C2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(5R,7S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is RSWOFFBUJCOLIX-CJRXIRLBSA-N. The full InChI is InChI=1S/C18H28N2O3S.C2HF3O2/c1-24(21,22)19-14-17-8-5-10-18(23-17)11-13-20(15-18)12-9-16-6-3-2-4-7-16;3-2(4,5)1(6)7/h2-4,6-7,17,19H,5,8-15H2,1H3;(H,6,7)/t17-,18+;/m0./s1.
What are the key properties of N-[[(5R,7S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(5R,7S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 466.52 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,7S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).