1-(1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)propan-1-one;2,2,2-trifluoroacetic acid

C23H31F3N2O3 — CID 118742602

IUPAC1-(1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N1CCC2(CCC(N3CCCC3)c3ccccc32)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O.C2HF3O2/c1-2-20(24)23-15-11-21(12-16-23)10-9-19(22-13-5-6-14-22)17-7-3-4-8-18(17)21;3-2(4,5)1(6)7/h3-4,7-8,19H,2,5-6,9-16H2,1H3;(H,6,7)
InChIKeyIGPUYVRJRFTMKE-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.52
Rot. Bonds2

About 1-(1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)propan-1-one;2,2,2-trifluoroacetic acid

1-(1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118742602) has the molecular formula C23H31F3N2O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is 1-(1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118742602
Molecular FormulaC23H31F3N2O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Name1-(1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N1CCC2(CCC(N3CCCC3)c3ccccc32)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O.C2HF3O2/c1-2-20(24)23-15-11-21(12-16-23)10-9-19(22-13-5-6-14-22)17-7-3-4-8-18(17)21;3-2(4,5)1(6)7/h3-4,7-8,19H,2,5-6,9-16H2,1H3;(H,6,7)
InChIKeyIGPUYVRJRFTMKE-UHFFFAOYSA-N
XLogP4.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)propan-1-one
CID 118742603
3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-9-methyl-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one
CID 172055962
1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 118742622
N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide
CID 24875454
N-[(1R)-1'-(3,3-dimethylbutyl)-2,2-difluorospiro[1,3-dihydronaphthalene-4,4'-piperidine]-1-yl]acetamide
CID 24876006
N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 24876007
N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethylacetamide
CID 24876666
1-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]pyrrolidin-2-one
CID 24876754
N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide
CID 58033733
N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 58033739
1-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]pyrrolidin-2-one
CID 58033747
N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3,3,3-trifluoropropanamide
CID 58033784

Frequently Asked Questions

What is the IUPAC name of 1-(1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 1-(1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)propan-1-one;2,2,2-trifluoroacetic acid is CCC(=O)N1CCC2(CCC(N3CCCC3)c3ccccc32)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is IGPUYVRJRFTMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O.C2HF3O2/c1-2-20(24)23-15-11-21(12-16-23)10-9-19(22-13-5-6-14-22)17-7-3-4-8-18(17)21;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-(1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)propan-1-one;2,2,2-trifluoroacetic acid?
1-(1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 440.51 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).