4-(3-methoxy-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C19H16F3N3O5S — CID 150691156

IUPAC4-(3-methoxy-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCOc1cnccc1N1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)C12CC2C
InChIInChI=1S/C19H16F3N3O5S/c1-11-9-18(11)16(26)24(17(27)25(18)14-7-8-23-10-15(14)30-2)12-3-5-13(6-4-12)31(28,29)19(20,21)22/h3-8,10-11H,9H2,1-2H3
InChIKeyJJXFRXGZSSGARZ-UHFFFAOYSA-N
MW455.41 g/mol
LogP3.14
Rot. Bonds4

About 4-(3-methoxy-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

4-(3-methoxy-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 150691156) has the molecular formula C19H16F3N3O5S and a molecular weight of 455.41 g/mol. Its IUPAC name is 4-(3-methoxy-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name4-(3-methoxy-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID150691156
Molecular FormulaC19H16F3N3O5S
Molecular Weight455.41 g/mol
Exact Mass455.08
IUPAC Name4-(3-methoxy-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCOc1cnccc1N1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)C12CC2C
InChIInChI=1S/C19H16F3N3O5S/c1-11-9-18(11)16(26)24(17(27)25(18)14-7-8-23-10-15(14)30-2)12-3-5-13(6-4-12)31(28,29)19(20,21)22/h3-8,10-11H,9H2,1-2H3
InChIKeyJJXFRXGZSSGARZ-UHFFFAOYSA-N
XLogP3.14
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-methoxy-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 4-(3-methoxy-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 150691156) is 4-(3-methoxy-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for 4-(3-methoxy-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 4-(3-methoxy-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is COc1cnccc1N1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)C12CC2C.
What is the InChIKey of 4-(3-methoxy-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is JJXFRXGZSSGARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O5S/c1-11-9-18(11)16(26)24(17(27)25(18)14-7-8-23-10-15(14)30-2)12-3-5-13(6-4-12)31(28,29)19(20,21)22/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 4-(3-methoxy-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
4-(3-methoxy-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 455.41 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 150691156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).