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

C22H21F3N4O6S — CID 158240716

About 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

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 (PubChem CID 158240716) has the molecular formula C22H21F3N4O6S and a molecular weight of 526.49 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158240716
• Molecular Formula: C22H21F3N4O6S
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.11
• IUPAC Name: 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
• SMILES: CC(C)OC(=O)Nc1cc(N2C(=O)N(c3ccc(S(=O)(=O)C(F)(F)F)cc3)C(=O)C23CC3C)ccn1
• InChI: InChI=1S/C22H21F3N4O6S/c1-12(2)35-19(31)27-17-10-15(8-9-26-17)29-20(32)28(18(30)21(29)11-13(21)3)14-4-6-16(7-5-14)36(33,34)22(23,24)25/h4-10,12-13H,11H2,1-3H3,(H,26,27,31)
• InChIKey: GFMSAOYTQXTKAX-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 125.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)OC(=O)Nc1cc(N2C(=O)N(c3ccc(S(=O)(=O)C(F)(F)F)cc3)C(=O)C23CC3C)ccn1.

What is the InChIKey of 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?

The InChIKey is GFMSAOYTQXTKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O6S/c1-12(2)35-19(31)27-17-10-15(8-9-26-17)29-20(32)28(18(30)21(29)11-13(21)3)14-4-6-16(7-5-14)36(33,34)22(23,24)25/h4-10,12-13H,11H2,1-3H3,(H,26,27,31).

What are the key properties of 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?

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 has a molecular weight of 526.49 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158240716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).