2-[3-[2,4-dioxo-3-[3-(1H-pyrrol-2-yl)propyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid

C30H31F3N4O5 — CID 91489433

About 2-[3-[2,4-dioxo-3-[3-(1H-pyrrol-2-yl)propyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid

2-[3-[2,4-dioxo-3-[3-(1H-pyrrol-2-yl)propyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid (PubChem CID 91489433) has the molecular formula C30H31F3N4O5 and a molecular weight of 584.60 g/mol. Its IUPAC name is 2-[3-[2,4-dioxo-3-[3-(1H-pyrrol-2-yl)propyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2,4-dioxo-3-[3-(1H-pyrrol-2-yl)propyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid
• PubChem CID: 91489433
• Molecular Formula: C30H31F3N4O5
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.22
• IUPAC Name: 2-[3-[2,4-dioxo-3-[3-(1H-pyrrol-2-yl)propyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid
• SMILES: O=C(O)Cc1cccc(N2CCC3(CC2)C(=O)N(CCCc2ccc[nH]2)C(=O)N3Cc2ccc(OC(F)(F)F)cc2)c1
• InChI: InChI=1S/C30H31F3N4O5/c31-30(32,33)42-25-10-8-21(9-11-25)20-37-28(41)36(15-3-6-23-5-2-14-34-23)27(40)29(37)12-16-35(17-13-29)24-7-1-4-22(18-24)19-26(38)39/h1-2,4-5,7-11,14,18,34H,3,6,12-13,15-17,19-20H2,(H,38,39)
• InChIKey: GDJFXWJKLFCNOB-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 106.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[2,4-dioxo-3-[3-(1H-pyrrol-2-yl)propyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid (CID 91489433) is 2-[3-[2,4-dioxo-3-[3-(1H-pyrrol-2-yl)propyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid.

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

The canonical SMILES for 2-[3-[2,4-dioxo-3-[3-(1H-pyrrol-2-yl)propyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid is O=C(O)Cc1cccc(N2CCC3(CC2)C(=O)N(CCCc2ccc[nH]2)C(=O)N3Cc2ccc(OC(F)(F)F)cc2)c1.

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

The InChIKey is GDJFXWJKLFCNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O5/c31-30(32,33)42-25-10-8-21(9-11-25)20-37-28(41)36(15-3-6-23-5-2-14-34-23)27(40)29(37)12-16-35(17-13-29)24-7-1-4-22(18-24)19-26(38)39/h1-2,4-5,7-11,14,18,34H,3,6,12-13,15-17,19-20H2,(H,38,39).

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

2-[3-[2,4-dioxo-3-[3-(1H-pyrrol-2-yl)propyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid has a molecular weight of 584.60 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2,4-dioxo-3-[3-(1H-pyrrol-2-yl)propyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid is sourced from PubChem (CID 91489433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).