N-[(1R,2R)-1'-[(2,3-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide

C24H28F2N2O2S — CID 42163259

IUPACN-[(1R,2R)-1'-[(2,3-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
SMILESCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cccc(F)c1F)CC2
InChIInChI=1S/C24H28F2N2O2S/c1-30-23-22(27-20(29)15-31-2)17-7-3-4-8-18(17)24(23)10-12-28(13-11-24)14-16-6-5-9-19(25)21(16)26/h3-9,22-23H,10-15H2,1-2H3,(H,27,29)/t22-,23+/m1/s1
InChIKeyIIJQTCASFVEBLH-PKTZIBPZSA-N
MW446.56 g/mol
LogP4.05
Rot. Bonds6

About N-[(1R,2R)-1'-[(2,3-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide

N-[(1R,2R)-1'-[(2,3-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide (PubChem CID 42163259) has the molecular formula C24H28F2N2O2S and a molecular weight of 446.56 g/mol. Its IUPAC name is N-[(1R,2R)-1'-[(2,3-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(1R,2R)-1'-[(2,3-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
PubChem CID42163259
Molecular FormulaC24H28F2N2O2S
Molecular Weight446.56 g/mol
Exact Mass446.18
IUPAC NameN-[(1R,2R)-1'-[(2,3-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
SMILESCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cccc(F)c1F)CC2
InChIInChI=1S/C24H28F2N2O2S/c1-30-23-22(27-20(29)15-31-2)17-7-3-4-8-18(17)24(23)10-12-28(13-11-24)14-16-6-5-9-19(25)21(16)26/h3-9,22-23H,10-15H2,1-2H3,(H,27,29)/t22-,23+/m1/s1
InChIKeyIIJQTCASFVEBLH-PKTZIBPZSA-N
XLogP4.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1'-[(2,3-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(1R,2R)-1'-[(2,3-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide (CID 42163259) is N-[(1R,2R)-1'-[(2,3-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(1R,2R)-1'-[(2,3-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(1R,2R)-1'-[(2,3-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide is CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cccc(F)c1F)CC2.
What is the InChIKey of N-[(1R,2R)-1'-[(2,3-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The InChIKey is IIJQTCASFVEBLH-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H28F2N2O2S/c1-30-23-22(27-20(29)15-31-2)17-7-3-4-8-18(17)24(23)10-12-28(13-11-24)14-16-6-5-9-19(25)21(16)26/h3-9,22-23H,10-15H2,1-2H3,(H,27,29)/t22-,23+/m1/s1.
What are the key properties of N-[(1R,2R)-1'-[(2,3-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
N-[(1R,2R)-1'-[(2,3-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide has a molecular weight of 446.56 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1'-[(2,3-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 42163259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).