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

C21H20F3N3O4S — CID 150241203

IUPAC2-methyl-4-(2-propan-2-yl-4-pyridinyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCC(C)c1cc(N2C(=O)N(c3ccc(S(=O)(=O)C(F)(F)F)cc3)C(=O)C23CC3C)ccn1
InChIInChI=1S/C21H20F3N3O4S/c1-12(2)17-10-15(8-9-25-17)27-19(29)26(18(28)20(27)11-13(20)3)14-4-6-16(7-5-14)32(30,31)21(22,23)24/h4-10,12-13H,11H2,1-3H3
InChIKeyFXONTBWKEXEXFX-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.25
Rot. Bonds4

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

2-methyl-4-(2-propan-2-yl-4-pyridinyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 150241203) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is 2-methyl-4-(2-propan-2-yl-4-pyridinyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name2-methyl-4-(2-propan-2-yl-4-pyridinyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID150241203
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name2-methyl-4-(2-propan-2-yl-4-pyridinyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCC(C)c1cc(N2C(=O)N(c3ccc(S(=O)(=O)C(F)(F)F)cc3)C(=O)C23CC3C)ccn1
InChIInChI=1S/C21H20F3N3O4S/c1-12(2)17-10-15(8-9-25-17)27-19(29)26(18(28)20(27)11-13(20)3)14-4-6-16(7-5-14)32(30,31)21(22,23)24/h4-10,12-13H,11H2,1-3H3
InChIKeyFXONTBWKEXEXFX-UHFFFAOYSA-N
XLogP4.25
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.25
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 2-methyl-4-(2-propan-2-yl-4-pyridinyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 2-methyl-4-(2-propan-2-yl-4-pyridinyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 150241203) is 2-methyl-4-(2-propan-2-yl-4-pyridinyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for 2-methyl-4-(2-propan-2-yl-4-pyridinyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 2-methyl-4-(2-propan-2-yl-4-pyridinyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is CC(C)c1cc(N2C(=O)N(c3ccc(S(=O)(=O)C(F)(F)F)cc3)C(=O)C23CC3C)ccn1.
What is the InChIKey of 2-methyl-4-(2-propan-2-yl-4-pyridinyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is FXONTBWKEXEXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c1-12(2)17-10-15(8-9-25-17)27-19(29)26(18(28)20(27)11-13(20)3)14-4-6-16(7-5-14)32(30,31)21(22,23)24/h4-10,12-13H,11H2,1-3H3.
What are the key properties of 2-methyl-4-(2-propan-2-yl-4-pyridinyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
2-methyl-4-(2-propan-2-yl-4-pyridinyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 467.47 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-propan-2-yl-4-pyridinyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 150241203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).