[3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone

C23H23F6N3O — CID 3232722

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1
InChIInChI=1S/C23H23F6N3O/c24-22(25,26)18-10-17(11-19(12-18)23(27,28)29)20(33)32-8-1-4-21(15-32)5-9-31(14-21)13-16-2-6-30-7-3-16/h2-3,6-7,10-12H,1,4-5,8-9,13-15H2/t21-/m0/s1
InChIKeyJYYYAFRETOKOII-NRFANRHFSA-N
MW471.45 g/mol
LogP5.25
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone (PubChem CID 3232722) has the molecular formula C23H23F6N3O and a molecular weight of 471.45 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
PubChem CID3232722
Molecular FormulaC23H23F6N3O
Molecular Weight471.45 g/mol
Exact Mass471.17
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1
InChIInChI=1S/C23H23F6N3O/c24-22(25,26)18-10-17(11-19(12-18)23(27,28)29)20(33)32-8-1-4-21(15-32)5-9-31(14-21)13-16-2-6-30-7-3-16/h2-3,6-7,10-12H,1,4-5,8-9,13-15H2/t21-/m0/s1
InChIKeyJYYYAFRETOKOII-NRFANRHFSA-N
XLogP5.25
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone (CID 3232722) is [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone?
The InChIKey is JYYYAFRETOKOII-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23F6N3O/c24-22(25,26)18-10-17(11-19(12-18)23(27,28)29)20(33)32-8-1-4-21(15-32)5-9-31(14-21)13-16-2-6-30-7-3-16/h2-3,6-7,10-12H,1,4-5,8-9,13-15H2/t21-/m0/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone has a molecular weight of 471.45 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone is sourced from PubChem (CID 3232722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).