(5R,6R)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol;(5R,6S)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol

C42H48F4N4O2 — CID 159271370

IUPAC(5R,6R)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol;(5R,6S)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol
SMILESO[C@@H]1CCNC[C@@]12CCN(C(c1ccc(F)cc1)c1ccc(F)cc1)C2.O[C@H]1CCNC[C@@]12CCN(C(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/2C21H24F2N2O/c2*22-17-5-1-15(2-6-17)20(16-3-7-18(23)8-4-16)25-12-10-21(14-25)13-24-11-9-19(21)26/h2*1-8,19-20,24,26H,9-14H2/t19-,21+;19-,21-/m01/s1
InChIKeyKXTKULYSGFZPDW-ABLGFRKTSA-N
MW716.86 g/mol
LogP6.20
Rot. Bonds6

About (5R,6R)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol;(5R,6S)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol

(5R,6R)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol;(5R,6S)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol (PubChem CID 159271370) has the molecular formula C42H48F4N4O2 and a molecular weight of 716.86 g/mol. Its IUPAC name is (5R,6R)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol;(5R,6S)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol.

Molecular Properties

Compound Name(5R,6R)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol;(5R,6S)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol
PubChem CID159271370
Molecular FormulaC42H48F4N4O2
Molecular Weight716.86 g/mol
Exact Mass716.37
IUPAC Name(5R,6R)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol;(5R,6S)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol
SMILESO[C@@H]1CCNC[C@@]12CCN(C(c1ccc(F)cc1)c1ccc(F)cc1)C2.O[C@H]1CCNC[C@@]12CCN(C(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/2C21H24F2N2O/c2*22-17-5-1-15(2-6-17)20(16-3-7-18(23)8-4-16)25-12-10-21(14-25)13-24-11-9-19(21)26/h2*1-8,19-20,24,26H,9-14H2/t19-,21+;19-,21-/m01/s1
InChIKeyKXTKULYSGFZPDW-ABLGFRKTSA-N
XLogP6.20
TPSA71.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.86
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol;(5R,6S)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol?
The IUPAC name of (5R,6R)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol;(5R,6S)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol (CID 159271370) is (5R,6R)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol;(5R,6S)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol.
What is the SMILES notation for (5R,6R)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol;(5R,6S)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol?
The canonical SMILES for (5R,6R)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol;(5R,6S)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol is O[C@@H]1CCNC[C@@]12CCN(C(c1ccc(F)cc1)c1ccc(F)cc1)C2.O[C@H]1CCNC[C@@]12CCN(C(c1ccc(F)cc1)c1ccc(F)cc1)C2.
What is the InChIKey of (5R,6R)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol;(5R,6S)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol?
The InChIKey is KXTKULYSGFZPDW-ABLGFRKTSA-N. The full InChI is InChI=1S/2C21H24F2N2O/c2*22-17-5-1-15(2-6-17)20(16-3-7-18(23)8-4-16)25-12-10-21(14-25)13-24-11-9-19(21)26/h2*1-8,19-20,24,26H,9-14H2/t19-,21+;19-,21-/m01/s1.
What are the key properties of (5R,6R)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol;(5R,6S)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol?
(5R,6R)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol;(5R,6S)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol has a molecular weight of 716.86 g/mol, XLogP of 6.20, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol;(5R,6S)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol is sourced from PubChem (CID 159271370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).