4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C18H14F3N3O2S — CID 10368943

IUPAC4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1N(c2ccc(SC(F)(F)F)cc2)C(=O)C2(CC2)N1Cc1ccncc1
InChIInChI=1S/C18H14F3N3O2S/c19-18(20,21)27-14-3-1-13(2-4-14)24-15(25)17(7-8-17)23(16(24)26)11-12-5-9-22-10-6-12/h1-6,9-10H,7-8,11H2
InChIKeyGHHXCRKYZAMBIF-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.19
Rot. Bonds4

About 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 10368943) has the molecular formula C18H14F3N3O2S and a molecular weight of 393.39 g/mol. Its IUPAC name is 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID10368943
Molecular FormulaC18H14F3N3O2S
Molecular Weight393.39 g/mol
Exact Mass393.08
IUPAC Name4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1N(c2ccc(SC(F)(F)F)cc2)C(=O)C2(CC2)N1Cc1ccncc1
InChIInChI=1S/C18H14F3N3O2S/c19-18(20,21)27-14-3-1-13(2-4-14)24-15(25)17(7-8-17)23(16(24)26)11-12-5-9-22-10-6-12/h1-6,9-10H,7-8,11H2
InChIKeyGHHXCRKYZAMBIF-UHFFFAOYSA-N
XLogP4.19
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 10368943) is 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is O=C1N(c2ccc(SC(F)(F)F)cc2)C(=O)C2(CC2)N1Cc1ccncc1.
What is the InChIKey of 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is GHHXCRKYZAMBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S/c19-18(20,21)27-14-3-1-13(2-4-14)24-15(25)17(7-8-17)23(16(24)26)11-12-5-9-22-10-6-12/h1-6,9-10H,7-8,11H2.
What are the key properties of 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 393.39 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 10368943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).