1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid

C22H31F3N2O4S — CID 118742622

IUPAC1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CCC(N3CCCC3)c3ccccc32)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O2S.C2HF3O2/c1-2-25(23,24)22-15-11-20(12-16-22)10-9-19(21-13-5-6-14-21)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)
InChIKeyIDERSSWBMVUTCL-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.93
Rot. Bonds3

About 1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid

1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 118742622) has the molecular formula C22H31F3N2O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID118742622
Molecular FormulaC22H31F3N2O4S
Molecular Weight476.56 g/mol
Exact Mass476.20
IUPAC Name1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CCC(N3CCCC3)c3ccccc32)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O2S.C2HF3O2/c1-2-25(23,24)22-15-11-20(12-16-22)10-9-19(21-13-5-6-14-21)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)
InChIKeyIDERSSWBMVUTCL-UHFFFAOYSA-N
XLogP3.93
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]
CID 118742623
1-(1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 118742602
1'-Propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid
CID 118742619
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
1'-(Cyclopentylmethyl)-2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155836325
1'-(Cyclopentylmethyl)-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155856263
9-Ethylsulfonyl-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155856406
(1S)-1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]
CID 97400815
(1R)-1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]
CID 97400816
N,N-dimethyl-1'-propylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-amine
CID 134074302

Frequently Asked Questions

What is the IUPAC name of 1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid (CID 118742622) is 1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CCC(N3CCCC3)c3ccccc32)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is IDERSSWBMVUTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2S.C2HF3O2/c1-2-25(23,24)22-15-11-20(12-16-22)10-9-19(21-13-5-6-14-21)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'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid?
1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 476.56 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).