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

C30H32F4N6O4 — CID 118417457

IUPAC2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCc1nc2ccc(CN3C(=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
InChIInChI=1S/C30H32F4N6O4/c1-16(2)24(37-25(41)20-14-19(30(32,33)34)6-7-21(20)31)26(42)39-11-9-29(10-12-39)27(43)38(4)28(44)40(29)15-18-5-8-22-23(13-18)36-17(3)35-22/h5-8,13-14,16,24H,9-12,15H2,1-4H3,(H,35,36)(H,37,41)/t24-/m1/s1
InChIKeyKZRYBDLUQZFKGT-XMMPIXPASA-N
MW616.62 g/mol
LogP4.24
Rot. Bonds6

About 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-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)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 118417457) has the molecular formula C30H32F4N6O4 and a molecular weight of 616.62 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID118417457
Molecular FormulaC30H32F4N6O4
Molecular Weight616.62 g/mol
Exact Mass616.24
IUPAC Name2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCc1nc2ccc(CN3C(=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
InChIInChI=1S/C30H32F4N6O4/c1-16(2)24(37-25(41)20-14-19(30(32,33)34)6-7-21(20)31)26(42)39-11-9-29(10-12-39)27(43)38(4)28(44)40(29)15-18-5-8-22-23(13-18)36-17(3)35-22/h5-8,13-14,16,24H,9-12,15H2,1-4H3,(H,35,36)(H,37,41)/t24-/m1/s1
InChIKeyKZRYBDLUQZFKGT-XMMPIXPASA-N
XLogP4.24
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.62
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)methyl]-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)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 118417457) is 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-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)methyl]-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)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is Cc1nc2ccc(CN3C(=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)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is KZRYBDLUQZFKGT-XMMPIXPASA-N. The full InChI is InChI=1S/C30H32F4N6O4/c1-16(2)24(37-25(41)20-14-19(30(32,33)34)6-7-21(20)31)26(42)39-11-9-29(10-12-39)27(43)38(4)28(44)40(29)15-18-5-8-22-23(13-18)36-17(3)35-22/h5-8,13-14,16,24H,9-12,15H2,1-4H3,(H,35,36)(H,37,41)/t24-/m1/s1.
What are the key properties of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-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)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 616.62 g/mol, XLogP of 4.24, 6 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)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118417457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).