8-[4-[4-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxyoctanamide

C29H30F4N8O4 — CID 177295475

IUPAC8-[4-[4-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxyoctanamide
SMILESCC1(C)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccc(-c2cn(CCCCCCCC(=O)NO)nn2)cc1F
InChIInChI=1S/C29H30F4N8O4/c1-28(2)26(43)41(20-13-21(29(31,32)33)23(14-34)35-15-20)27(44)40(28)16-19-10-9-18(12-22(19)30)24-17-39(38-36-24)11-7-5-3-4-6-8-25(42)37-45/h9-10,12-13,15,17,45H,3-8,11,16H2,1-2H3,(H,37,42)
InChIKeyBBHAQCSSMRSTHE-UHFFFAOYSA-N
MW630.60 g/mol
LogP4.96
Rot. Bonds12

About 8-[4-[4-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxyoctanamide

8-[4-[4-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxyoctanamide (PubChem CID 177295475) has the molecular formula C29H30F4N8O4 and a molecular weight of 630.60 g/mol. Its IUPAC name is 8-[4-[4-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxyoctanamide.

Molecular Properties

Compound Name8-[4-[4-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxyoctanamide
PubChem CID177295475
Molecular FormulaC29H30F4N8O4
Molecular Weight630.60 g/mol
Exact Mass630.23
IUPAC Name8-[4-[4-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxyoctanamide
SMILESCC1(C)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccc(-c2cn(CCCCCCCC(=O)NO)nn2)cc1F
InChIInChI=1S/C29H30F4N8O4/c1-28(2)26(43)41(20-13-21(29(31,32)33)23(14-34)35-15-20)27(44)40(28)16-19-10-9-18(12-22(19)30)24-17-39(38-36-24)11-7-5-3-4-6-8-25(42)37-45/h9-10,12-13,15,17,45H,3-8,11,16H2,1-2H3,(H,37,42)
InChIKeyBBHAQCSSMRSTHE-UHFFFAOYSA-N
XLogP4.96
TPSA157.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.60
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxyoctanamide?
The IUPAC name of 8-[4-[4-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxyoctanamide (CID 177295475) is 8-[4-[4-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxyoctanamide.
What is the SMILES notation for 8-[4-[4-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxyoctanamide?
The canonical SMILES for 8-[4-[4-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxyoctanamide is CC1(C)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccc(-c2cn(CCCCCCCC(=O)NO)nn2)cc1F.
What is the InChIKey of 8-[4-[4-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxyoctanamide?
The InChIKey is BBHAQCSSMRSTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N8O4/c1-28(2)26(43)41(20-13-21(29(31,32)33)23(14-34)35-15-20)27(44)40(28)16-19-10-9-18(12-22(19)30)24-17-39(38-36-24)11-7-5-3-4-6-8-25(42)37-45/h9-10,12-13,15,17,45H,3-8,11,16H2,1-2H3,(H,37,42).
What are the key properties of 8-[4-[4-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxyoctanamide?
8-[4-[4-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxyoctanamide has a molecular weight of 630.60 g/mol, XLogP of 4.96, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxyoctanamide is sourced from PubChem (CID 177295475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).