N-[1-[1-[4-(azetidin-3-ylamino)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide

C30H34F4N6O4 — CID 129234384

About N-[1-[1-[4-(azetidin-3-ylamino)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide

N-[1-[1-[4-(azetidin-3-ylamino)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 129234384) has the molecular formula C30H34F4N6O4 and a molecular weight of 618.63 g/mol. Its IUPAC name is N-[1-[1-[4-(azetidin-3-ylamino)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[1-[4-(azetidin-3-ylamino)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 129234384
• Molecular Formula: C30H34F4N6O4
• Molecular Weight: 618.63 g/mol
• Exact Mass: 618.26
• IUPAC Name: N-[1-[1-[4-(azetidin-3-ylamino)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CC(C)C(NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc(NC2CNC2)cc1
• InChI: InChI=1S/C30H34F4N6O4/c1-17(2)24(37-25(41)22-14-18(30(32,33)34)4-9-23(22)31)26(42)39-12-10-29(11-13-39)27(43)38(3)28(44)40(29)21-7-5-19(6-8-21)36-20-15-35-16-20/h4-9,14,17,20,24,35-36H,10-13,15-16H2,1-3H3,(H,37,41)
• InChIKey: KZKPUJPKVVNBHU-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 114.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.63
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-(azetidin-3-ylamino)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-[1-[4-(azetidin-3-ylamino)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 129234384) is N-[1-[1-[4-(azetidin-3-ylamino)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-[1-[4-(azetidin-3-ylamino)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-[1-[4-(azetidin-3-ylamino)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide is CC(C)C(NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc(NC2CNC2)cc1.

What is the InChIKey of N-[1-[1-[4-(azetidin-3-ylamino)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is KZKPUJPKVVNBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N6O4/c1-17(2)24(37-25(41)22-14-18(30(32,33)34)4-9-23(22)31)26(42)39-12-10-29(11-13-39)27(43)38(3)28(44)40(29)21-7-5-19(6-8-21)36-20-15-35-16-20/h4-9,14,17,20,24,35-36H,10-13,15-16H2,1-3H3,(H,37,41).

What are the key properties of N-[1-[1-[4-(azetidin-3-ylamino)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?

N-[1-[1-[4-(azetidin-3-ylamino)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 618.63 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[4-(azetidin-3-ylamino)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 129234384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).