2-[1'-(cyclopropylmethyl)-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C23H30F4N2O3 — CID 118745352

IUPAC2-[1'-(cyclopropylmethyl)-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CC1CC2(CCN(CC3CC3)CC2)c2cc(F)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29FN2O.C2HF3O2/c1-23(2)20(25)11-16-13-21(19-12-17(22)5-6-18(16)19)7-9-24(10-8-21)14-15-3-4-15;3-2(4,5)1(6)7/h5-6,12,15-16H,3-4,7-11,13-14H2,1-2H3;(H,6,7)
InChIKeyJTXKVWSBHPHRMK-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.17
Rot. Bonds4

About 2-[1'-(cyclopropylmethyl)-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[1'-(cyclopropylmethyl)-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 118745352) has the molecular formula C23H30F4N2O3 and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[1'-(cyclopropylmethyl)-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1'-(cyclopropylmethyl)-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID118745352
Molecular FormulaC23H30F4N2O3
Molecular Weight458.50 g/mol
Exact Mass458.22
IUPAC Name2-[1'-(cyclopropylmethyl)-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CC1CC2(CCN(CC3CC3)CC2)c2cc(F)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29FN2O.C2HF3O2/c1-23(2)20(25)11-16-13-21(19-12-17(22)5-6-18(16)19)7-9-24(10-8-21)14-15-3-4-15;3-2(4,5)1(6)7/h5-6,12,15-16H,3-4,7-11,13-14H2,1-2H3;(H,6,7)
InChIKeyJTXKVWSBHPHRMK-UHFFFAOYSA-N
XLogP4.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1'-acetyl-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-N-ethylacetamide
CID 118739127
2-(5-Fluoro-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide
CID 118739129
2-(1'-ethyl-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-N,N-dimethylacetamide
CID 118740882
2-(5-fluoro-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-N,N-dimethylacetamide
CID 118740890
2-(6-Fluoro-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)-N-methylacetamide
CID 118740891
2-(6-Fluoro-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)-N,N-dimethylacetamide
CID 118741143
2-(5-Fluoro-1'-propan-2-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide
CID 118743059
2-[1'-(cyclopropylmethyl)-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N,N-dimethylacetamide
CID 118745353
trans-(1S,2S)-2-phenyl-N-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 53470094
trans-(1S,2S)-2-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 53470096
2-(5-Fluoro-1'-propan-2-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide;2,2,2-trifluoroacetic acid
CID 118743058
N,N-dimethyl-1'-propan-2-ylspiro[indene-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid
CID 118743585

Frequently Asked Questions

What is the IUPAC name of 2-[1'-(cyclopropylmethyl)-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1'-(cyclopropylmethyl)-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 118745352) is 2-[1'-(cyclopropylmethyl)-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1'-(cyclopropylmethyl)-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1'-(cyclopropylmethyl)-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CC1CC2(CCN(CC3CC3)CC2)c2cc(F)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1'-(cyclopropylmethyl)-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is JTXKVWSBHPHRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O.C2HF3O2/c1-23(2)20(25)11-16-13-21(19-12-17(22)5-6-18(16)19)7-9-24(10-8-21)14-15-3-4-15;3-2(4,5)1(6)7/h5-6,12,15-16H,3-4,7-11,13-14H2,1-2H3;(H,6,7).
What are the key properties of 2-[1'-(cyclopropylmethyl)-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[1'-(cyclopropylmethyl)-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.50 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1'-(cyclopropylmethyl)-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).