3-(1',6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid

C20H28F3N3O3 — CID 118743339

IUPAC3-(1',6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)C(NC(=O)N(C)C)CC21CCN(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O.C2HF3O2/c1-13-5-6-15-14(11-13)16(19-17(22)20(2)3)12-18(15)7-9-21(4)10-8-18;3-2(4,5)1(6)7/h5-6,11,16H,7-10,12H2,1-4H3,(H,19,22);(H,6,7)
InChIKeyJSZXTCMJPYTLQA-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.31
Rot. Bonds1

About 3-(1',6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid

3-(1',6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 118743339) has the molecular formula C20H28F3N3O3 and a molecular weight of 415.46 g/mol. Its IUPAC name is 3-(1',6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1',6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid
PubChem CID118743339
Molecular FormulaC20H28F3N3O3
Molecular Weight415.46 g/mol
Exact Mass415.21
IUPAC Name3-(1',6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)C(NC(=O)N(C)C)CC21CCN(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O.C2HF3O2/c1-13-5-6-15-14(11-13)16(19-17(22)20(2)3)12-18(15)7-9-21(4)10-8-18;3-2(4,5)1(6)7/h5-6,11,16H,7-10,12H2,1-4H3,(H,19,22);(H,6,7)
InChIKeyJSZXTCMJPYTLQA-UHFFFAOYSA-N
XLogP3.31
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(1',6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

acetic acid;(2S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44138691
acetic acid;(2R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 9872294
1-N-(5-methyl-2,3-dihydro-1H-inden-1-yl)piperidine-1,4-dicarboxamide
CID 56819403
1-Methyl-3-(6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea
CID 118739047
1,1-Dimethyl-3-(6-methyl-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea
CID 118739339
3-(1'-Acetyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea
CID 118739340
3-(1',6-Dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea
CID 118743340
1,1-Dimethyl-3-(6-methyl-1'-propan-2-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea
CID 118743342
3-[1'-(Cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea
CID 118743344
1-(1'-Ethyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-3-methylurea
CID 118744088
3-(1'-Ethyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea
CID 118744091
N-cyclopropyl-1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide
CID 118744718

Frequently Asked Questions

What is the IUPAC name of 3-(1',6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1',6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid (CID 118743339) is 3-(1',6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1',6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1',6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid is Cc1ccc2c(c1)C(NC(=O)N(C)C)CC21CCN(C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1',6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is JSZXTCMJPYTLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O.C2HF3O2/c1-13-5-6-15-14(11-13)16(19-17(22)20(2)3)12-18(15)7-9-21(4)10-8-18;3-2(4,5)1(6)7/h5-6,11,16H,7-10,12H2,1-4H3,(H,19,22);(H,6,7).
What are the key properties of 3-(1',6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
3-(1',6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 415.46 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1',6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).