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

C22H22F3N3O3 — CID 150879683

IUPAC2-methyl-4-[3-(2-methylpropyl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCC(C)Cc1cnccc1N1C(=O)N(c2ccc(OC(F)(F)F)cc2)C(=O)C12CC2C
InChIInChI=1S/C22H22F3N3O3/c1-13(2)10-15-12-26-9-8-18(15)28-20(30)27(19(29)21(28)11-14(21)3)16-4-6-17(7-5-16)31-22(23,24)25/h4-9,12-14H,10-11H2,1-3H3
InChIKeyKVTGIQNURBICKL-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.93
Rot. Bonds5

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

2-methyl-4-[3-(2-methylpropyl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 150879683) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-methyl-4-[3-(2-methylpropyl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name2-methyl-4-[3-(2-methylpropyl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID150879683
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name2-methyl-4-[3-(2-methylpropyl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCC(C)Cc1cnccc1N1C(=O)N(c2ccc(OC(F)(F)F)cc2)C(=O)C12CC2C
InChIInChI=1S/C22H22F3N3O3/c1-13(2)10-15-12-26-9-8-18(15)28-20(30)27(19(29)21(28)11-14(21)3)16-4-6-17(7-5-16)31-22(23,24)25/h4-9,12-14H,10-11H2,1-3H3
InChIKeyKVTGIQNURBICKL-UHFFFAOYSA-N
XLogP4.93
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-methoxyphenyl)-4-pyridinyl]-2-methyl-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 152644488
4-(3-cyclohexyl-4-pyridinyl)-2-methyl-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 150162598
2-methyl-4-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 150072036
2-methyl-4-(5-piperidin-1-ylquinolin-4-yl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 151832944
4-(3-methoxy-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 150691156
2-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 161346895
ethyl N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]carbamate
CID 151315633
4-[3-(diethylamino)-4-pyridinyl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 150742306
4-chloro-N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]benzamide
CID 152593823
N'-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-3-pyridinyl]benzohydrazide
CID 151229251
3-[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]-3-pyridin-4-ylpropanamide
CID 91495703
2-methyl-4-(2-propan-2-yl-4-pyridinyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 150241203

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(2-methylpropyl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 2-methyl-4-[3-(2-methylpropyl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 150879683) is 2-methyl-4-[3-(2-methylpropyl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for 2-methyl-4-[3-(2-methylpropyl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 2-methyl-4-[3-(2-methylpropyl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is CC(C)Cc1cnccc1N1C(=O)N(c2ccc(OC(F)(F)F)cc2)C(=O)C12CC2C.
What is the InChIKey of 2-methyl-4-[3-(2-methylpropyl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is KVTGIQNURBICKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-13(2)10-15-12-26-9-8-18(15)28-20(30)27(19(29)21(28)11-14(21)3)16-4-6-17(7-5-16)31-22(23,24)25/h4-9,12-14H,10-11H2,1-3H3.
What are the key properties of 2-methyl-4-[3-(2-methylpropyl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
2-methyl-4-[3-(2-methylpropyl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 433.43 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(2-methylpropyl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 150879683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).