benzyl 5-[8-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate

C36H34F4N6O6 — CID 135345537

IUPACbenzyl 5-[8-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate
SMILESCC(C)C(NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2c(cnn2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C36H34F4N6O6/c1-21(2)29(42-30(47)26-18-24(36(38,39)40)9-11-27(26)37)31(48)44-15-13-35(14-16-44)32(49)43(3)33(50)45(35)25-10-12-28-23(17-25)19-41-46(28)34(51)52-20-22-7-5-4-6-8-22/h4-12,17-19,21,29H,13-16,20H2,1-3H3,(H,42,47)
InChIKeyKIBBQMUFFRTOAS-UHFFFAOYSA-N
MW722.70 g/mol
LogP5.59
Rot. Bonds7

About benzyl 5-[8-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate

benzyl 5-[8-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate (PubChem CID 135345537) has the molecular formula C36H34F4N6O6 and a molecular weight of 722.70 g/mol. Its IUPAC name is benzyl 5-[8-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[8-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate
PubChem CID135345537
Molecular FormulaC36H34F4N6O6
Molecular Weight722.70 g/mol
Exact Mass722.25
IUPAC Namebenzyl 5-[8-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate
SMILESCC(C)C(NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2c(cnn2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C36H34F4N6O6/c1-21(2)29(42-30(47)26-18-24(36(38,39)40)9-11-27(26)37)31(48)44-15-13-35(14-16-44)32(49)43(3)33(50)45(35)25-10-12-28-23(17-25)19-41-46(28)34(51)52-20-22-7-5-4-6-8-22/h4-12,17-19,21,29H,13-16,20H2,1-3H3,(H,42,47)
InChIKeyKIBBQMUFFRTOAS-UHFFFAOYSA-N
XLogP5.59
TPSA134.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.70
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 5-[8-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[8-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate?
The IUPAC name of benzyl 5-[8-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate (CID 135345537) is benzyl 5-[8-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate.
What is the SMILES notation for benzyl 5-[8-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate?
The canonical SMILES for benzyl 5-[8-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate is CC(C)C(NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2c(cnn2C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 5-[8-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate?
The InChIKey is KIBBQMUFFRTOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F4N6O6/c1-21(2)29(42-30(47)26-18-24(36(38,39)40)9-11-27(26)37)31(48)44-15-13-35(14-16-44)32(49)43(3)33(50)45(35)25-10-12-28-23(17-25)19-41-46(28)34(51)52-20-22-7-5-4-6-8-22/h4-12,17-19,21,29H,13-16,20H2,1-3H3,(H,42,47).
What are the key properties of benzyl 5-[8-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate?
benzyl 5-[8-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate has a molecular weight of 722.70 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[8-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate is sourced from PubChem (CID 135345537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).