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

C23H23F6N3O — CID 3233233

IUPAC[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C23H23F6N3O/c24-22(25,26)18-10-16(11-19(12-18)23(27,28)29)13-31-9-5-21(14-31)4-1-8-32(15-21)20(33)17-2-6-30-7-3-17/h2-3,6-7,10-12H,1,4-5,8-9,13-15H2/t21-/m0/s1
InChIKeyBLPVUUHIDSNCMD-NRFANRHFSA-N
MW471.45 g/mol
LogP5.25
Rot. Bonds3

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

[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone (PubChem CID 3233233) has the molecular formula C23H23F6N3O and a molecular weight of 471.45 g/mol. Its IUPAC name is [(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone
PubChem CID3233233
Molecular FormulaC23H23F6N3O
Molecular Weight471.45 g/mol
Exact Mass471.17
IUPAC Name[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C23H23F6N3O/c24-22(25,26)18-10-16(11-19(12-18)23(27,28)29)13-31-9-5-21(14-31)4-1-8-32(15-21)20(33)17-2-6-30-7-3-17/h2-3,6-7,10-12H,1,4-5,8-9,13-15H2/t21-/m0/s1
InChIKeyBLPVUUHIDSNCMD-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 [(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone (CID 3233233) is [(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1.
What is the InChIKey of [(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone?
The InChIKey is BLPVUUHIDSNCMD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23F6N3O/c24-22(25,26)18-10-16(11-19(12-18)23(27,28)29)13-31-9-5-21(14-31)4-1-8-32(15-21)20(33)17-2-6-30-7-3-17/h2-3,6-7,10-12H,1,4-5,8-9,13-15H2/t21-/m0/s1.
What are the key properties of [(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone?
[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone 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 [(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 3233233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).