1,1-dimethyl-3-(6-methyl-1'-propan-2-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea;2,2,2-trifluoroacetic acid

C22H32F3N3O3 — CID 118743341

IUPAC1,1-dimethyl-3-(6-methyl-1'-propan-2-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)C(NC(=O)N(C)C)CC21CCN(C(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O.C2HF3O2/c1-14(2)23-10-8-20(9-11-23)13-18(21-19(24)22(4)5)16-12-15(3)6-7-17(16)20;3-2(4,5)1(6)7/h6-7,12,14,18H,8-11,13H2,1-5H3,(H,21,24);(H,6,7)
InChIKeyDQFKXHKRXQWOPB-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.09
Rot. Bonds2

About 1,1-dimethyl-3-(6-methyl-1'-propan-2-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea;2,2,2-trifluoroacetic acid

1,1-dimethyl-3-(6-methyl-1'-propan-2-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 118743341) has the molecular formula C22H32F3N3O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1,1-dimethyl-3-(6-methyl-1'-propan-2-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,1-dimethyl-3-(6-methyl-1'-propan-2-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID118743341
Molecular FormulaC22H32F3N3O3
Molecular Weight443.51 g/mol
Exact Mass443.24
IUPAC Name1,1-dimethyl-3-(6-methyl-1'-propan-2-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)C(NC(=O)N(C)C)CC21CCN(C(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O.C2HF3O2/c1-14(2)23-10-8-20(9-11-23)13-18(21-19(24)22(4)5)16-12-15(3)6-7-17(16)20;3-2(4,5)1(6)7/h6-7,12,14,18H,8-11,13H2,1-5H3,(H,21,24);(H,6,7)
InChIKeyDQFKXHKRXQWOPB-UHFFFAOYSA-N
XLogP4.09
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-Oxo-4-[1-(propan-2-ylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butanoic acid
CID 134787380
N-[3-oxo-3-[1-(propan-2-ylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propyl]acetamide
CID 134788055

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(6-methyl-1'-propan-2-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,1-dimethyl-3-(6-methyl-1'-propan-2-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea;2,2,2-trifluoroacetic acid (CID 118743341) is 1,1-dimethyl-3-(6-methyl-1'-propan-2-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,1-dimethyl-3-(6-methyl-1'-propan-2-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,1-dimethyl-3-(6-methyl-1'-propan-2-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea;2,2,2-trifluoroacetic acid is Cc1ccc2c(c1)C(NC(=O)N(C)C)CC21CCN(C(C)C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-(6-methyl-1'-propan-2-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is DQFKXHKRXQWOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O.C2HF3O2/c1-14(2)23-10-8-20(9-11-23)13-18(21-19(24)22(4)5)16-12-15(3)6-7-17(16)20;3-2(4,5)1(6)7/h6-7,12,14,18H,8-11,13H2,1-5H3,(H,21,24);(H,6,7).
What are the key properties of 1,1-dimethyl-3-(6-methyl-1'-propan-2-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea;2,2,2-trifluoroacetic acid?
1,1-dimethyl-3-(6-methyl-1'-propan-2-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 443.51 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(6-methyl-1'-propan-2-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).