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

C29H30F4N6O4 — CID 129205896

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

2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 129205896) has the molecular formula C29H30F4N6O4 and a molecular weight of 602.59 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 129205896
• Molecular Formula: C29H30F4N6O4
• Molecular Weight: 602.59 g/mol
• Exact Mass: 602.23
• IUPAC Name: 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
• SMILES: Cc1nc2ccc(N3C(=O)N(C)C(=O)C34CCN(C(=O)[C@H](NC(=O)c3cc(C(F)(F)F)ccc3F)C(C)C)CC4)cc2[nH]1
• InChI: InChI=1S/C29H30F4N6O4/c1-15(2)23(36-24(40)19-13-17(29(31,32)33)5-7-20(19)30)25(41)38-11-9-28(10-12-38)26(42)37(4)27(43)39(28)18-6-8-21-22(14-18)35-16(3)34-21/h5-8,13-15,23H,9-12H2,1-4H3,(H,34,35)(H,36,40)/t23-/m1/s1
• InChIKey: OAPFEWZOCPGHMQ-HSZRJFAPSA-N
• XLogP: 4.24
• TPSA: 118.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.59
LogP ≤ 5	4.24
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-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 129205896) is 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is Cc1nc2ccc(N3C(=O)N(C)C(=O)C34CCN(C(=O)[C@H](NC(=O)c3cc(C(F)(F)F)ccc3F)C(C)C)CC4)cc2[nH]1.

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

The InChIKey is OAPFEWZOCPGHMQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H30F4N6O4/c1-15(2)23(36-24(40)19-13-17(29(31,32)33)5-7-20(19)30)25(41)38-11-9-28(10-12-38)26(42)37(4)27(43)39(28)18-6-8-21-22(14-18)35-16(3)34-21/h5-8,13-15,23H,9-12H2,1-4H3,(H,34,35)(H,36,40)/t23-/m1/s1.

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

2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 602.59 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 129205896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).