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

C29H33F5N4O5 — CID 123416001

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

2-fluoro-N-[1-[1-[(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 123416001) has the molecular formula C29H33F5N4O5 and a molecular weight of 612.60 g/mol. Its IUPAC name is 2-fluoro-N-[1-[1-[(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[1-[1-[(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 123416001
• Molecular Formula: C29H33F5N4O5
• Molecular Weight: 612.60 g/mol
• Exact Mass: 612.24
• IUPAC Name: 2-fluoro-N-[1-[1-[(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
• SMILES: COC1=CC(F)=C(CN2C(=O)N(C)C(=O)C23CCN(C(=O)C(NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)CC1
• InChI: InChI=1S/C29H33F5N4O5/c1-16(2)23(35-24(39)20-13-18(29(32,33)34)6-8-21(20)30)25(40)37-11-9-28(10-12-37)26(41)36(3)27(42)38(28)15-17-5-7-19(43-4)14-22(17)31/h6,8,13-14,16,23H,5,7,9-12,15H2,1-4H3,(H,35,39)
• InChIKey: GLGMSVOXXUKRBQ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.60
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
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-fluoro-N-[1-[1-[(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[1-[1-[(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 123416001) is 2-fluoro-N-[1-[1-[(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-N-[1-[1-[(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-N-[1-[1-[(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is COC1=CC(F)=C(CN2C(=O)N(C)C(=O)C23CCN(C(=O)C(NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)CC1.

What is the InChIKey of 2-fluoro-N-[1-[1-[(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The InChIKey is GLGMSVOXXUKRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F5N4O5/c1-16(2)23(35-24(39)20-13-18(29(32,33)34)6-8-21(20)30)25(40)37-11-9-28(10-12-37)26(41)36(3)27(42)38(28)15-17-5-7-19(43-4)14-22(17)31/h6,8,13-14,16,23H,5,7,9-12,15H2,1-4H3,(H,35,39).

What are the key properties of 2-fluoro-N-[1-[1-[(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

2-fluoro-N-[1-[1-[(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 612.60 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[1-[1-[(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 123416001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).