(3S,4R)-1-methyl-3-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)

C24H30F6N2O5 — CID 154886411

IUPAC(3S,4R)-1-methyl-3-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CC[C@@H](O)[C@H](CN2CCC3(C=Cc4ccccc43)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O.2C2HF3O2/c1-21-11-7-19(23)17(14-21)15-22-12-9-20(10-13-22)8-6-16-4-2-3-5-18(16)20;2*3-2(4,5)1(6)7/h2-6,8,17,19,23H,7,9-15H2,1H3;2*(H,6,7)/t17-,19+;;/m0../s1
InChIKeySLUNPPNKTDYJDG-UKWJXJBFSA-N
MW540.50 g/mol
LogP3.63
Rot. Bonds2

About (3S,4R)-1-methyl-3-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)

(3S,4R)-1-methyl-3-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154886411) has the molecular formula C24H30F6N2O5 and a molecular weight of 540.50 g/mol. Its IUPAC name is (3S,4R)-1-methyl-3-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)piperidin-4-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S,4R)-1-methyl-3-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154886411
Molecular FormulaC24H30F6N2O5
Molecular Weight540.50 g/mol
Exact Mass540.21
IUPAC Name(3S,4R)-1-methyl-3-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CC[C@@H](O)[C@H](CN2CCC3(C=Cc4ccccc43)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O.2C2HF3O2/c1-21-11-7-19(23)17(14-21)15-22-12-9-20(10-13-22)8-6-16-4-2-3-5-18(16)20;2*3-2(4,5)1(6)7/h2-6,8,17,19,23H,7,9-15H2,1H3;2*(H,6,7)/t17-,19+;;/m0../s1
InChIKeySLUNPPNKTDYJDG-UKWJXJBFSA-N
XLogP3.63
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.50
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-methyl-3-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S,4R)-1-methyl-3-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) (CID 154886411) is (3S,4R)-1-methyl-3-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)piperidin-4-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S,4R)-1-methyl-3-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S,4R)-1-methyl-3-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) is CN1CC[C@@H](O)[C@H](CN2CCC3(C=Cc4ccccc43)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,4R)-1-methyl-3-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SLUNPPNKTDYJDG-UKWJXJBFSA-N. The full InChI is InChI=1S/C20H28N2O.2C2HF3O2/c1-21-11-7-19(23)17(14-21)15-22-12-9-20(10-13-22)8-6-16-4-2-3-5-18(16)20;2*3-2(4,5)1(6)7/h2-6,8,17,19,23H,7,9-15H2,1H3;2*(H,6,7)/t17-,19+;;/m0../s1.
What are the key properties of (3S,4R)-1-methyl-3-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?
(3S,4R)-1-methyl-3-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.50 g/mol, XLogP of 3.63, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-methyl-3-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154886411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).