(1R,2R)-1-piperidin-1-yl-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)

C28H33F6N3O5 — CID 154889646

IUPAC(1R,2R)-1-piperidin-1-yl-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O[C@H]1[C@H](N2CCCCC2)c2ccccc2C12CCN(Cc1ccncc1)CC2
InChIInChI=1S/C24H31N3O.2C2HF3O2/c28-23-22(27-14-4-1-5-15-27)20-6-2-3-7-21(20)24(23)10-16-26(17-11-24)18-19-8-12-25-13-9-19;2*3-2(4,5)1(6)7/h2-3,6-9,12-13,22-23,28H,1,4-5,10-11,14-18H2;2*(H,6,7)/t22-,23+;;/m1../s1
InChIKeyYQIQLAKOJUHXRG-NREMKMRBSA-N
MW605.58 g/mol
LogP4.78
Rot. Bonds3

About (1R,2R)-1-piperidin-1-yl-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)

(1R,2R)-1-piperidin-1-yl-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889646) has the molecular formula C28H33F6N3O5 and a molecular weight of 605.58 g/mol. Its IUPAC name is (1R,2R)-1-piperidin-1-yl-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(1R,2R)-1-piperidin-1-yl-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889646
Molecular FormulaC28H33F6N3O5
Molecular Weight605.58 g/mol
Exact Mass605.23
IUPAC Name(1R,2R)-1-piperidin-1-yl-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O[C@H]1[C@H](N2CCCCC2)c2ccccc2C12CCN(Cc1ccncc1)CC2
InChIInChI=1S/C24H31N3O.2C2HF3O2/c28-23-22(27-14-4-1-5-15-27)20-6-2-3-7-21(20)24(23)10-16-26(17-11-24)18-19-8-12-25-13-9-19;2*3-2(4,5)1(6)7/h2-3,6-9,12-13,22-23,28H,1,4-5,10-11,14-18H2;2*(H,6,7)/t22-,23+;;/m1../s1
InChIKeyYQIQLAKOJUHXRG-NREMKMRBSA-N
XLogP4.78
TPSA114.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.58
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2R)-1-piperidin-1-yl-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-piperidin-1-yl-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (1R,2R)-1-piperidin-1-yl-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) (CID 154889646) is (1R,2R)-1-piperidin-1-yl-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (1R,2R)-1-piperidin-1-yl-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (1R,2R)-1-piperidin-1-yl-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O[C@H]1[C@H](N2CCCCC2)c2ccccc2C12CCN(Cc1ccncc1)CC2.
What is the InChIKey of (1R,2R)-1-piperidin-1-yl-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YQIQLAKOJUHXRG-NREMKMRBSA-N. The full InChI is InChI=1S/C24H31N3O.2C2HF3O2/c28-23-22(27-14-4-1-5-15-27)20-6-2-3-7-21(20)24(23)10-16-26(17-11-24)18-19-8-12-25-13-9-19;2*3-2(4,5)1(6)7/h2-3,6-9,12-13,22-23,28H,1,4-5,10-11,14-18H2;2*(H,6,7)/t22-,23+;;/m1../s1.
What are the key properties of (1R,2R)-1-piperidin-1-yl-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
(1R,2R)-1-piperidin-1-yl-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 605.58 g/mol, XLogP of 4.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-piperidin-1-yl-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).