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

C22H23F3N4O4S — CID 150742306

IUPAC4-[3-(diethylamino)-4-pyridinyl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCCN(CC)c1cnccc1N1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)C12CC2C
InChIInChI=1S/C22H23F3N4O4S/c1-4-27(5-2)18-13-26-11-10-17(18)29-20(31)28(19(30)21(29)12-14(21)3)15-6-8-16(9-7-15)34(32,33)22(23,24)25/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyJUCPECCNVLVOST-UHFFFAOYSA-N
MW496.51 g/mol
LogP3.97
Rot. Bonds6

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

4-[3-(diethylamino)-4-pyridinyl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 150742306) has the molecular formula C22H23F3N4O4S and a molecular weight of 496.51 g/mol. Its IUPAC name is 4-[3-(diethylamino)-4-pyridinyl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name4-[3-(diethylamino)-4-pyridinyl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID150742306
Molecular FormulaC22H23F3N4O4S
Molecular Weight496.51 g/mol
Exact Mass496.14
IUPAC Name4-[3-(diethylamino)-4-pyridinyl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCCN(CC)c1cnccc1N1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)C12CC2C
InChIInChI=1S/C22H23F3N4O4S/c1-4-27(5-2)18-13-26-11-10-17(18)29-20(31)28(19(30)21(29)12-14(21)3)15-6-8-16(9-7-15)34(32,33)22(23,24)25/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyJUCPECCNVLVOST-UHFFFAOYSA-N
XLogP3.97
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxy-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 150691156
4-(3-benzyl-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 151720188
N'-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-3-pyridinyl]benzohydrazide
CID 151229251
4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 152622890
4-(8-aminoquinolin-4-yl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 151285669
2-methyl-4-(2-propan-2-yl-4-pyridinyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 150241203
4-[2-(dimethylamino)quinolin-4-yl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 150120724
2-methyl-4-(5-piperidin-1-ylquinolin-4-yl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 151736075
2-methyl-4-(3-methylquinolin-4-yl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 151531546
N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]benzenesulfonamide
CID 152511869
2-methyl-4-[3-(2-methylpropyl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 150879683
propan-2-yl N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]carbamate
CID 158240716

Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylamino)-4-pyridinyl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 4-[3-(diethylamino)-4-pyridinyl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 150742306) is 4-[3-(diethylamino)-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-(diethylamino)-4-pyridinyl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 4-[3-(diethylamino)-4-pyridinyl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is CCN(CC)c1cnccc1N1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)C12CC2C.
What is the InChIKey of 4-[3-(diethylamino)-4-pyridinyl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is JUCPECCNVLVOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4S/c1-4-27(5-2)18-13-26-11-10-17(18)29-20(31)28(19(30)21(29)12-14(21)3)15-6-8-16(9-7-15)34(32,33)22(23,24)25/h6-11,13-14H,4-5,12H2,1-3H3.
What are the key properties of 4-[3-(diethylamino)-4-pyridinyl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
4-[3-(diethylamino)-4-pyridinyl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 496.51 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)-4-pyridinyl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 150742306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).