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

C27H28F4N4O4 — CID 118417376

IUPAC2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccccc1
InChIInChI=1S/C27H28F4N4O4/c1-16(2)21(32-22(36)19-15-17(27(29,30)31)9-10-20(19)28)23(37)34-13-11-26(12-14-34)24(38)33(3)25(39)35(26)18-7-5-4-6-8-18/h4-10,15-16,21H,11-14H2,1-3H3,(H,32,36)/t21-/m1/s1
InChIKeyTXPSXZIHPCEXFF-OAQYLSRUSA-N
MW548.54 g/mol
LogP4.06
Rot. Bonds5

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

2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 118417376) has the molecular formula C27H28F4N4O4 and a molecular weight of 548.54 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID118417376
Molecular FormulaC27H28F4N4O4
Molecular Weight548.54 g/mol
Exact Mass548.20
IUPAC Name2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccccc1
InChIInChI=1S/C27H28F4N4O4/c1-16(2)21(32-22(36)19-15-17(27(29,30)31)9-10-20(19)28)23(37)34-13-11-26(12-14-34)24(38)33(3)25(39)35(26)18-7-5-4-6-8-18/h4-10,15-16,21H,11-14H2,1-3H3,(H,32,36)/t21-/m1/s1
InChIKeyTXPSXZIHPCEXFF-OAQYLSRUSA-N
XLogP4.06
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 118417376) is 2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccccc1.
What is the InChIKey of 2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is TXPSXZIHPCEXFF-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H28F4N4O4/c1-16(2)21(32-22(36)19-15-17(27(29,30)31)9-10-20(19)28)23(37)34-13-11-26(12-14-34)24(38)33(3)25(39)35(26)18-7-5-4-6-8-18/h4-10,15-16,21H,11-14H2,1-3H3,(H,32,36)/t21-/m1/s1.
What are the key properties of 2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 548.54 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118417376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).