(5S,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-1,9-diazaspiro[4.5]decan-2-one

C20H24F6N2O2 — CID 58633899

IUPAC(5S,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-1,9-diazaspiro[4.5]decan-2-one
SMILESC[C@@H](OC[C@@]1(C)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H24F6N2O2/c1-12(13-7-14(19(21,22)23)9-15(8-13)20(24,25)26)30-11-17(2)5-6-18(10-27-17)4-3-16(29)28-18/h7-9,12,27H,3-6,10-11H2,1-2H3,(H,28,29)/t12-,17-,18-/m1/s1
InChIKeyJZIDYGUEDWSYBZ-NXOUGTEYSA-N
MW438.41 g/mol
LogP4.59
Rot. Bonds4

About (5S,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-1,9-diazaspiro[4.5]decan-2-one

(5S,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-1,9-diazaspiro[4.5]decan-2-one (PubChem CID 58633899) has the molecular formula C20H24F6N2O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is (5S,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-1,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5S,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-1,9-diazaspiro[4.5]decan-2-one
PubChem CID58633899
Molecular FormulaC20H24F6N2O2
Molecular Weight438.41 g/mol
Exact Mass438.17
IUPAC Name(5S,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-1,9-diazaspiro[4.5]decan-2-one
SMILESC[C@@H](OC[C@@]1(C)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H24F6N2O2/c1-12(13-7-14(19(21,22)23)9-15(8-13)20(24,25)26)30-11-17(2)5-6-18(10-27-17)4-3-16(29)28-18/h7-9,12,27H,3-6,10-11H2,1-2H3,(H,28,29)/t12-,17-,18-/m1/s1
InChIKeyJZIDYGUEDWSYBZ-NXOUGTEYSA-N
XLogP4.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-1,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of (5S,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-1,9-diazaspiro[4.5]decan-2-one (CID 58633899) is (5S,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-1,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5S,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-1,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (5S,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-1,9-diazaspiro[4.5]decan-2-one is C[C@@H](OC[C@@]1(C)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5S,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-1,9-diazaspiro[4.5]decan-2-one?
The InChIKey is JZIDYGUEDWSYBZ-NXOUGTEYSA-N. The full InChI is InChI=1S/C20H24F6N2O2/c1-12(13-7-14(19(21,22)23)9-15(8-13)20(24,25)26)30-11-17(2)5-6-18(10-27-17)4-3-16(29)28-18/h7-9,12,27H,3-6,10-11H2,1-2H3,(H,28,29)/t12-,17-,18-/m1/s1.
What are the key properties of (5S,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-1,9-diazaspiro[4.5]decan-2-one?
(5S,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-1,9-diazaspiro[4.5]decan-2-one has a molecular weight of 438.41 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-1,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 58633899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).