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

C23H32F3N3O3 — CID 118743343

IUPAC3-[1'-(cyclopropylmethyl)-6-methylspiro[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(CC2CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O.C2HF3O2/c1-15-4-7-18-17(12-15)19(22-20(25)23(2)3)13-21(18)8-10-24(11-9-21)14-16-5-6-16;3-2(4,5)1(6)7/h4,7,12,16,19H,5-6,8-11,13-14H2,1-3H3,(H,22,25);(H,6,7)
InChIKeyJBUWEMBBJLDIGK-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.09
Rot. Bonds3

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

3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 118743343) has the molecular formula C23H32F3N3O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
PubChem CID118743343
Molecular FormulaC23H32F3N3O3
Molecular Weight455.52 g/mol
Exact Mass455.24
IUPAC Name3-[1'-(cyclopropylmethyl)-6-methylspiro[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(CC2CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O.C2HF3O2/c1-15-4-7-18-17(12-15)19(22-20(25)23(2)3)13-21(18)8-10-24(11-9-21)14-16-5-6-16;3-2(4,5)1(6)7/h4,7,12,16,19H,5-6,8-11,13-14H2,1-3H3,(H,22,25);(H,6,7)
InChIKeyJBUWEMBBJLDIGK-UHFFFAOYSA-N
XLogP4.09
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (CID 118743343) is 3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1'-(cyclopropylmethyl)-6-methylspiro[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(CC2CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is JBUWEMBBJLDIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O.C2HF3O2/c1-15-4-7-18-17(12-15)19(22-20(25)23(2)3)13-21(18)8-10-24(11-9-21)14-16-5-6-16;3-2(4,5)1(6)7/h4,7,12,16,19H,5-6,8-11,13-14H2,1-3H3,(H,22,25);(H,6,7).
What are the key properties of 3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 455.52 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).