1-(1'-ethyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-3-methylurea;2,2,2-trifluoroacetic acid

C20H28F3N3O3 — CID 118744087

IUPAC1-(1'-ethyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-3-methylurea;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CC1)CC(NC(=O)NC)c1cc(C)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O.C2HF3O2/c1-4-21-9-7-18(8-10-21)12-16(20-17(22)19-3)14-11-13(2)5-6-15(14)18;3-2(4,5)1(6)7/h5-6,11,16H,4,7-10,12H2,1-3H3,(H2,19,20,22);(H,6,7)
InChIKeyVBQMIWBSOJGUEM-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.36
Rot. Bonds2

About 1-(1'-ethyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-3-methylurea;2,2,2-trifluoroacetic acid

1-(1'-ethyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-3-methylurea;2,2,2-trifluoroacetic acid (PubChem CID 118744087) has the molecular formula C20H28F3N3O3 and a molecular weight of 415.46 g/mol. Its IUPAC name is 1-(1'-ethyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-3-methylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1'-ethyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-3-methylurea;2,2,2-trifluoroacetic acid
PubChem CID118744087
Molecular FormulaC20H28F3N3O3
Molecular Weight415.46 g/mol
Exact Mass415.21
IUPAC Name1-(1'-ethyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-3-methylurea;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CC1)CC(NC(=O)NC)c1cc(C)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O.C2HF3O2/c1-4-21-9-7-18(8-10-21)12-16(20-17(22)19-3)14-11-13(2)5-6-15(14)18;3-2(4,5)1(6)7/h5-6,11,16H,4,7-10,12H2,1-3H3,(H2,19,20,22);(H,6,7)
InChIKeyVBQMIWBSOJGUEM-UHFFFAOYSA-N
XLogP3.36
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1'-ethyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-3-methylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1'-ethyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-3-methylurea;2,2,2-trifluoroacetic acid (CID 118744087) is 1-(1'-ethyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-3-methylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1'-ethyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-3-methylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1'-ethyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-3-methylurea;2,2,2-trifluoroacetic acid is CCN1CCC2(CC1)CC(NC(=O)NC)c1cc(C)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1'-ethyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-3-methylurea;2,2,2-trifluoroacetic acid?
The InChIKey is VBQMIWBSOJGUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O.C2HF3O2/c1-4-21-9-7-18(8-10-21)12-16(20-17(22)19-3)14-11-13(2)5-6-15(14)18;3-2(4,5)1(6)7/h5-6,11,16H,4,7-10,12H2,1-3H3,(H2,19,20,22);(H,6,7).
What are the key properties of 1-(1'-ethyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-3-methylurea;2,2,2-trifluoroacetic acid?
1-(1'-ethyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-3-methylurea;2,2,2-trifluoroacetic acid has a molecular weight of 415.46 g/mol, XLogP of 3.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1'-ethyl-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-3-methylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).