2-[3-[3-(cyclobutylmethyl)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid

C28H30F3N3O4 — CID 24896558

About 2-[3-[3-(cyclobutylmethyl)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid

2-[3-[3-(cyclobutylmethyl)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid (PubChem CID 24896558) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-[3-[3-(cyclobutylmethyl)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-(cyclobutylmethyl)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid
• PubChem CID: 24896558
• Molecular Formula: C28H30F3N3O4
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.22
• IUPAC Name: 2-[3-[3-(cyclobutylmethyl)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid
• SMILES: O=C(O)Cc1cccc(N2CCC3(CC2)C(=O)N(CC2CCC2)C(=O)N3Cc2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C28H30F3N3O4/c29-28(30,31)22-9-7-20(8-10-22)18-34-26(38)33(17-19-3-1-4-19)25(37)27(34)11-13-32(14-12-27)23-6-2-5-21(15-23)16-24(35)36/h2,5-10,15,19H,1,3-4,11-14,16-18H2,(H,35,36)
• InChIKey: UFJBBDSYIWELNW-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(cyclobutylmethyl)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid?

The IUPAC name of 2-[3-[3-(cyclobutylmethyl)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid (CID 24896558) is 2-[3-[3-(cyclobutylmethyl)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[3-(cyclobutylmethyl)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[3-(cyclobutylmethyl)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid is O=C(O)Cc1cccc(N2CCC3(CC2)C(=O)N(CC2CCC2)C(=O)N3Cc2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of 2-[3-[3-(cyclobutylmethyl)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid?

The InChIKey is UFJBBDSYIWELNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O4/c29-28(30,31)22-9-7-20(8-10-22)18-34-26(38)33(17-19-3-1-4-19)25(37)27(34)11-13-32(14-12-27)23-6-2-5-21(15-23)16-24(35)36/h2,5-10,15,19H,1,3-4,11-14,16-18H2,(H,35,36).

What are the key properties of 2-[3-[3-(cyclobutylmethyl)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid?

2-[3-[3-(cyclobutylmethyl)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid has a molecular weight of 529.56 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(cyclobutylmethyl)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid is sourced from PubChem (CID 24896558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).