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

C22H16F3N3O4S — CID 10031305

IUPAC4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)C2(CC2)N1Cc1ccnc2ccccc12
InChIInChI=1S/C22H16F3N3O4S/c23-22(24,25)33(31,32)16-7-5-15(6-8-16)28-19(29)21(10-11-21)27(20(28)30)13-14-9-12-26-18-4-2-1-3-17(14)18/h1-9,12H,10-11,13H2
InChIKeyLFXPVADNROWFAB-UHFFFAOYSA-N
MW475.45 g/mol
LogP4.03
Rot. Bonds4

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

4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 10031305) has the molecular formula C22H16F3N3O4S and a molecular weight of 475.45 g/mol. Its IUPAC name is 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID10031305
Molecular FormulaC22H16F3N3O4S
Molecular Weight475.45 g/mol
Exact Mass475.08
IUPAC Name4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)C2(CC2)N1Cc1ccnc2ccccc12
InChIInChI=1S/C22H16F3N3O4S/c23-22(24,25)33(31,32)16-7-5-15(6-8-16)28-19(29)21(10-11-21)27(20(28)30)13-14-9-12-26-18-4-2-1-3-17(14)18/h1-9,12H,10-11,13H2
InChIKeyLFXPVADNROWFAB-UHFFFAOYSA-N
XLogP4.03
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 10031305) is 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is O=C1N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)C2(CC2)N1Cc1ccnc2ccccc12.
What is the InChIKey of 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is LFXPVADNROWFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O4S/c23-22(24,25)33(31,32)16-7-5-15(6-8-16)28-19(29)21(10-11-21)27(20(28)30)13-14-9-12-26-18-4-2-1-3-17(14)18/h1-9,12H,10-11,13H2.
What are the key properties of 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 475.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 10031305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).