N-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid

C20H27F3N2O4S — CID 118744826

IUPACN-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2(CC1)CC(NCC1CC1)c1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2S.C2HF3O2/c1-23(21,22)20-10-8-18(9-11-20)12-17(19-13-14-6-7-14)15-4-2-3-5-16(15)18;3-2(4,5)1(6)7/h2-5,14,17,19H,6-13H2,1H3;(H,6,7)
InChIKeyHCFWXXHNDUVRAQ-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.06
Rot. Bonds4

About N-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid

N-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 118744826) has the molecular formula C20H27F3N2O4S and a molecular weight of 448.51 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid
PubChem CID118744826
Molecular FormulaC20H27F3N2O4S
Molecular Weight448.51 g/mol
Exact Mass448.16
IUPAC NameN-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2(CC1)CC(NCC1CC1)c1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2S.C2HF3O2/c1-23(21,22)20-10-8-18(9-11-20)12-17(19-13-14-6-7-14)15-4-2-3-5-16(15)18;3-2(4,5)1(6)7/h2-5,14,17,19H,6-13H2,1H3;(H,6,7)
InChIKeyHCFWXXHNDUVRAQ-UHFFFAOYSA-N
XLogP3.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine
CID 118744827
1'-Propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid
CID 118742619
N-cyclopropyl-1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid
CID 118744717
Spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;bis(2,2,2-trifluoroacetic acid)
CID 139512147
N-[(1S)-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide;2,2,2-trifluoroacetic acid
CID 146485468
[tert-butylsulfinyl-[(1S)-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino] 2,2,2-trifluoroacetate
CID 146485471
(R)-N-[(1S)-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide;2,2,2-trifluoroacetic acid
CID 146485473
2-methyl-N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide;2,2,2-trifluoroacetic acid
CID 155388338
[tert-butylsulfinyl-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino] 2,2,2-trifluoroacetate
CID 155388340
(R)-2-methyl-N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide;2,2,2-trifluoroacetic acid
CID 155388342
N-[(1R)-7-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide;2,2,2-trifluoroacetic acid
CID 156475896
[(1S)-1-(tert-butylsulfinylamino)-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate
CID 166882077

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid (CID 118744826) is N-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCC2(CC1)CC(NCC1CC1)c1ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HCFWXXHNDUVRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S.C2HF3O2/c1-23(21,22)20-10-8-18(9-11-20)12-17(19-13-14-6-7-14)15-4-2-3-5-16(15)18;3-2(4,5)1(6)7/h2-5,14,17,19H,6-13H2,1H3;(H,6,7).
What are the key properties of N-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid?
N-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 448.51 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).