N-[(1R,2R)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide

C27H28F2N2O2S — CID 42162786

IUPACN-[(1R,2R)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide
SMILESCO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C27H28F2N2O2S/c1-33-26-25(30-24(32)16-20-5-4-14-34-20)21-6-2-3-7-22(21)27(26)10-12-31(13-11-27)17-18-15-19(28)8-9-23(18)29/h2-9,14-15,25-26H,10-13,16-17H2,1H3,(H,30,32)/t25-,26+/m1/s1
InChIKeyNPCRAUCPGIIMJT-FTJBHMTQSA-N
MW482.60 g/mol
LogP4.99
Rot. Bonds6

About N-[(1R,2R)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide

N-[(1R,2R)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide (PubChem CID 42162786) has the molecular formula C27H28F2N2O2S and a molecular weight of 482.60 g/mol. Its IUPAC name is N-[(1R,2R)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(1R,2R)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide
PubChem CID42162786
Molecular FormulaC27H28F2N2O2S
Molecular Weight482.60 g/mol
Exact Mass482.18
IUPAC NameN-[(1R,2R)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide
SMILESCO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C27H28F2N2O2S/c1-33-26-25(30-24(32)16-20-5-4-14-34-20)21-6-2-3-7-22(21)27(26)10-12-31(13-11-27)17-18-15-19(28)8-9-23(18)29/h2-9,14-15,25-26H,10-13,16-17H2,1H3,(H,30,32)/t25-,26+/m1/s1
InChIKeyNPCRAUCPGIIMJT-FTJBHMTQSA-N
XLogP4.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.99
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'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(1R,2R)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide (CID 42162786) is N-[(1R,2R)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(1R,2R)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(1R,2R)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide is CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1cc(F)ccc1F)CC2.
What is the InChIKey of N-[(1R,2R)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide?
The InChIKey is NPCRAUCPGIIMJT-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H28F2N2O2S/c1-33-26-25(30-24(32)16-20-5-4-14-34-20)21-6-2-3-7-22(21)27(26)10-12-31(13-11-27)17-18-15-19(28)8-9-23(18)29/h2-9,14-15,25-26H,10-13,16-17H2,1H3,(H,30,32)/t25-,26+/m1/s1.
What are the key properties of N-[(1R,2R)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide?
N-[(1R,2R)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide has a molecular weight of 482.60 g/mol, XLogP of 4.99, 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'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 42162786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).