(1R,2R)-1-[(3-chlorophenyl)methyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)

C25H27ClF6N2O5 — CID 154887408

IUPAC(1R,2R)-1-[(3-chlorophenyl)methyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1cccc(Cl)c1)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25ClN2O.2C2HF3O2/c1-24(14-15-5-4-6-16(22)13-15)19-17-7-2-3-8-18(17)21(20(19)25)9-11-23-12-10-21;2*3-2(4,5)1(6)7/h2-8,13,19-20,23,25H,9-12,14H2,1H3;2*(H,6,7)/t19-,20+;;/m1../s1
InChIKeyOQZMCOFOAIHQCZ-AAYDIPMQSA-N
MW584.94 g/mol
LogP4.78
Rot. Bonds3

About (1R,2R)-1-[(3-chlorophenyl)methyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)

(1R,2R)-1-[(3-chlorophenyl)methyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154887408) has the molecular formula C25H27ClF6N2O5 and a molecular weight of 584.94 g/mol. Its IUPAC name is (1R,2R)-1-[(3-chlorophenyl)methyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(1R,2R)-1-[(3-chlorophenyl)methyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154887408
Molecular FormulaC25H27ClF6N2O5
Molecular Weight584.94 g/mol
Exact Mass584.15
IUPAC Name(1R,2R)-1-[(3-chlorophenyl)methyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1cccc(Cl)c1)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25ClN2O.2C2HF3O2/c1-24(14-15-5-4-6-16(22)13-15)19-17-7-2-3-8-18(17)21(20(19)25)9-11-23-12-10-21;2*3-2(4,5)1(6)7/h2-8,13,19-20,23,25H,9-12,14H2,1H3;2*(H,6,7)/t19-,20+;;/m1../s1
InChIKeyOQZMCOFOAIHQCZ-AAYDIPMQSA-N
XLogP4.78
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.94
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[(3-chlorophenyl)methyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (1R,2R)-1-[(3-chlorophenyl)methyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) (CID 154887408) is (1R,2R)-1-[(3-chlorophenyl)methyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (1R,2R)-1-[(3-chlorophenyl)methyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (1R,2R)-1-[(3-chlorophenyl)methyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) is CN(Cc1cccc(Cl)c1)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,2R)-1-[(3-chlorophenyl)methyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OQZMCOFOAIHQCZ-AAYDIPMQSA-N. The full InChI is InChI=1S/C21H25ClN2O.2C2HF3O2/c1-24(14-15-5-4-6-16(22)13-15)19-17-7-2-3-8-18(17)21(20(19)25)9-11-23-12-10-21;2*3-2(4,5)1(6)7/h2-8,13,19-20,23,25H,9-12,14H2,1H3;2*(H,6,7)/t19-,20+;;/m1../s1.
What are the key properties of (1R,2R)-1-[(3-chlorophenyl)methyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
(1R,2R)-1-[(3-chlorophenyl)methyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.94 g/mol, XLogP of 4.78, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[(3-chlorophenyl)methyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154887408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).