1'-propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid

C22H31F3N2O4S — CID 118742619

IUPAC1'-propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CCC2(CC1)CC(N1CCCC1)c1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O2S.C2HF3O2/c1-2-15-25(23,24)22-13-9-20(10-14-22)16-19(21-11-5-6-12-21)17-7-3-4-8-18(17)20;3-2(4,5)1(6)7/h3-4,7-8,19H,2,5-6,9-16H2,1H3;(H,6,7)
InChIKeyMDCRRHWKFJMUGG-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.93
Rot. Bonds4

About 1'-propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid

1'-propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 118742619) has the molecular formula C22H31F3N2O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 1'-propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID118742619
Molecular FormulaC22H31F3N2O4S
Molecular Weight476.56 g/mol
Exact Mass476.20
IUPAC Name1'-propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CCC2(CC1)CC(N1CCCC1)c1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O2S.C2HF3O2/c1-2-15-25(23,24)22-13-9-20(10-14-22)16-19(21-11-5-6-12-21)17-7-3-4-8-18(17)20;3-2(4,5)1(6)7/h3-4,7-8,19H,2,5-6,9-16H2,1H3;(H,6,7)
InChIKeyMDCRRHWKFJMUGG-UHFFFAOYSA-N
XLogP3.93
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-Propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]
CID 118742620
1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 118742622
N-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid
CID 118744826
N-[(1S)-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide;2,2,2-trifluoroacetic acid
CID 146485468
(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
(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
Tert-butyl-[(7-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium;2,2,2-trifluoroacetic acid
CID 173950672
(3aR,4R,8bR)-N-methyl-2-methylsulfonyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid
CID 155828728
6-Ethylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155829990
7-Ethylsulfonyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155836115

Frequently Asked Questions

What is the IUPAC name of 1'-propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid (CID 118742619) is 1'-propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid is CCCS(=O)(=O)N1CCC2(CC1)CC(N1CCCC1)c1ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is MDCRRHWKFJMUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2S.C2HF3O2/c1-2-15-25(23,24)22-13-9-20(10-14-22)16-19(21-11-5-6-12-21)17-7-3-4-8-18(17)20;3-2(4,5)1(6)7/h3-4,7-8,19H,2,5-6,9-16H2,1H3;(H,6,7).
What are the key properties of 1'-propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid?
1'-propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 476.56 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).