(1R,2R)-1-(dimethylamino)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)

C25H31F6N3O5S — CID 154888066

IUPAC(1R,2R)-1-(dimethylamino)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(C)c(CN2CCC3(CC2)c2ccccc2[C@@H](N(C)C)[C@@H]3O)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3OS.2C2HF3O2/c1-14-18(26-15(2)22-14)13-24-11-9-21(10-12-24)17-8-6-5-7-16(17)19(20(21)25)23(3)4;2*3-2(4,5)1(6)7/h5-8,19-20,25H,9-13H2,1-4H3;2*(H,6,7)/t19-,20+;;/m1../s1
InChIKeyAKPHLQFAPMILGY-AAYDIPMQSA-N
MW599.59 g/mol
LogP4.54
Rot. Bonds3

About (1R,2R)-1-(dimethylamino)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)

(1R,2R)-1-(dimethylamino)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888066) has the molecular formula C25H31F6N3O5S and a molecular weight of 599.59 g/mol. Its IUPAC name is (1R,2R)-1-(dimethylamino)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(1R,2R)-1-(dimethylamino)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888066
Molecular FormulaC25H31F6N3O5S
Molecular Weight599.59 g/mol
Exact Mass599.19
IUPAC Name(1R,2R)-1-(dimethylamino)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(C)c(CN2CCC3(CC2)c2ccccc2[C@@H](N(C)C)[C@@H]3O)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3OS.2C2HF3O2/c1-14-18(26-15(2)22-14)13-24-11-9-21(10-12-24)17-8-6-5-7-16(17)19(20(21)25)23(3)4;2*3-2(4,5)1(6)7/h5-8,19-20,25H,9-13H2,1-4H3;2*(H,6,7)/t19-,20+;;/m1../s1
InChIKeyAKPHLQFAPMILGY-AAYDIPMQSA-N
XLogP4.54
TPSA114.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.59
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2R)-1-(dimethylamino)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]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-(dimethylamino)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (1R,2R)-1-(dimethylamino)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) (CID 154888066) is (1R,2R)-1-(dimethylamino)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (1R,2R)-1-(dimethylamino)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (1R,2R)-1-(dimethylamino)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) is Cc1nc(C)c(CN2CCC3(CC2)c2ccccc2[C@@H](N(C)C)[C@@H]3O)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,2R)-1-(dimethylamino)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AKPHLQFAPMILGY-AAYDIPMQSA-N. The full InChI is InChI=1S/C21H29N3OS.2C2HF3O2/c1-14-18(26-15(2)22-14)13-24-11-9-21(10-12-24)17-8-6-5-7-16(17)19(20(21)25)23(3)4;2*3-2(4,5)1(6)7/h5-8,19-20,25H,9-13H2,1-4H3;2*(H,6,7)/t19-,20+;;/m1../s1.
What are the key properties of (1R,2R)-1-(dimethylamino)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
(1R,2R)-1-(dimethylamino)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 599.59 g/mol, XLogP of 4.54, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(dimethylamino)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).