2-[3-[1-[(2,4-dichloro-5-fluorophenyl)methyl]-3-(3,3-dimethylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid

C28H32Cl2FN3O4 — CID 24896084

About 2-[3-[1-[(2,4-dichloro-5-fluorophenyl)methyl]-3-(3,3-dimethylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid

2-[3-[1-[(2,4-dichloro-5-fluorophenyl)methyl]-3-(3,3-dimethylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid (PubChem CID 24896084) has the molecular formula C28H32Cl2FN3O4 and a molecular weight of 564.49 g/mol. Its IUPAC name is 2-[3-[1-[(2,4-dichloro-5-fluorophenyl)methyl]-3-(3,3-dimethylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[(2,4-dichloro-5-fluorophenyl)methyl]-3-(3,3-dimethylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid
• PubChem CID: 24896084
• Molecular Formula: C28H32Cl2FN3O4
• Molecular Weight: 564.49 g/mol
• Exact Mass: 563.18
• IUPAC Name: 2-[3-[1-[(2,4-dichloro-5-fluorophenyl)methyl]-3-(3,3-dimethylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid
• SMILES: CC(C)(C)CCN1C(=O)N(Cc2cc(F)c(Cl)cc2Cl)C2(CCN(c3cccc(CC(=O)O)c3)CC2)C1=O
• InChI: InChI=1S/C28H32Cl2FN3O4/c1-27(2,3)7-12-33-25(37)28(34(26(33)38)17-19-15-23(31)22(30)16-21(19)29)8-10-32(11-9-28)20-6-4-5-18(13-20)14-24(35)36/h4-6,13,15-16H,7-12,14,17H2,1-3H3,(H,35,36)
• InChIKey: HFFFOWBZCUQNAE-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.49
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(2,4-dichloro-5-fluorophenyl)methyl]-3-(3,3-dimethylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid?

The IUPAC name of 2-[3-[1-[(2,4-dichloro-5-fluorophenyl)methyl]-3-(3,3-dimethylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid (CID 24896084) is 2-[3-[1-[(2,4-dichloro-5-fluorophenyl)methyl]-3-(3,3-dimethylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[1-[(2,4-dichloro-5-fluorophenyl)methyl]-3-(3,3-dimethylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[1-[(2,4-dichloro-5-fluorophenyl)methyl]-3-(3,3-dimethylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid is CC(C)(C)CCN1C(=O)N(Cc2cc(F)c(Cl)cc2Cl)C2(CCN(c3cccc(CC(=O)O)c3)CC2)C1=O.

What is the InChIKey of 2-[3-[1-[(2,4-dichloro-5-fluorophenyl)methyl]-3-(3,3-dimethylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid?

The InChIKey is HFFFOWBZCUQNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2FN3O4/c1-27(2,3)7-12-33-25(37)28(34(26(33)38)17-19-15-23(31)22(30)16-21(19)29)8-10-32(11-9-28)20-6-4-5-18(13-20)14-24(35)36/h4-6,13,15-16H,7-12,14,17H2,1-3H3,(H,35,36).

What are the key properties of 2-[3-[1-[(2,4-dichloro-5-fluorophenyl)methyl]-3-(3,3-dimethylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid?

2-[3-[1-[(2,4-dichloro-5-fluorophenyl)methyl]-3-(3,3-dimethylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid has a molecular weight of 564.49 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[(2,4-dichloro-5-fluorophenyl)methyl]-3-(3,3-dimethylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid is sourced from PubChem (CID 24896084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).