4-[8-[2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid

C28H30F4N4O6 — CID 129205996

About 4-[8-[2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid

4-[8-[2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid (PubChem CID 129205996) has the molecular formula C28H30F4N4O6 and a molecular weight of 594.56 g/mol. Its IUPAC name is 4-[8-[2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
• PubChem CID: 129205996
• Molecular Formula: C28H30F4N4O6
• Molecular Weight: 594.56 g/mol
• Exact Mass: 594.21
• IUPAC Name: 4-[8-[2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
• SMILES: CC(C)C(NC(=O)c1cc(OC(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H30F4N4O6/c1-16(2)22(33-23(37)20-14-19(8-9-21(20)29)42-28(30,31)32)24(38)35-12-10-27(11-13-35)26(41)34(3)15-36(27)18-6-4-17(5-7-18)25(39)40/h4-9,14,16,22H,10-13,15H2,1-3H3,(H,33,37)(H,39,40)
• InChIKey: FUGRDPNAIONVQE-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.56
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[8-[2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?

The IUPAC name of 4-[8-[2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid (CID 129205996) is 4-[8-[2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid.

What is the SMILES notation for 4-[8-[2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?

The canonical SMILES for 4-[8-[2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid is CC(C)C(NC(=O)c1cc(OC(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[8-[2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?

The InChIKey is FUGRDPNAIONVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O6/c1-16(2)22(33-23(37)20-14-19(8-9-21(20)29)42-28(30,31)32)24(38)35-12-10-27(11-13-35)26(41)34(3)15-36(27)18-6-4-17(5-7-18)25(39)40/h4-9,14,16,22H,10-13,15H2,1-3H3,(H,33,37)(H,39,40).

What are the key properties of 4-[8-[2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?

4-[8-[2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid has a molecular weight of 594.56 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid is sourced from PubChem (CID 129205996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).