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

C29H30F4N4O6 — CID 129205939

IUPACmethyl 4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)N(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)cc1
InChIInChI=1S/C29H30F4N4O6/c1-16(2)22(34-23(38)20-15-18(29(31,32)33)7-10-21(20)30)24(39)36-13-11-28(12-14-36)26(41)35(3)27(42)37(28)19-8-5-17(6-9-19)25(40)43-4/h5-10,15-16,22H,11-14H2,1-4H3,(H,34,38)/t22-/m1/s1
InChIKeyPJTDHGUEFPHGGZ-JOCHJYFZSA-N
MW606.57 g/mol
LogP3.85
Rot. Bonds6

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

methyl 4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoate (PubChem CID 129205939) has the molecular formula C29H30F4N4O6 and a molecular weight of 606.57 g/mol. Its IUPAC name is methyl 4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoate
PubChem CID129205939
Molecular FormulaC29H30F4N4O6
Molecular Weight606.57 g/mol
Exact Mass606.21
IUPAC Namemethyl 4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)N(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)cc1
InChIInChI=1S/C29H30F4N4O6/c1-16(2)22(34-23(38)20-15-18(29(31,32)33)7-10-21(20)30)24(39)36-13-11-28(12-14-36)26(41)35(3)27(42)37(28)19-8-5-17(6-9-19)25(40)43-4/h5-10,15-16,22H,11-14H2,1-4H3,(H,34,38)/t22-/m1/s1
InChIKeyPJTDHGUEFPHGGZ-JOCHJYFZSA-N
XLogP3.85
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoate?
The IUPAC name of methyl 4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoate (CID 129205939) is methyl 4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoate.
What is the SMILES notation for methyl 4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoate?
The canonical SMILES for methyl 4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)N(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)cc1.
What is the InChIKey of methyl 4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoate?
The InChIKey is PJTDHGUEFPHGGZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H30F4N4O6/c1-16(2)22(34-23(38)20-15-18(29(31,32)33)7-10-21(20)30)24(39)36-13-11-28(12-14-36)26(41)35(3)27(42)37(28)19-8-5-17(6-9-19)25(40)43-4/h5-10,15-16,22H,11-14H2,1-4H3,(H,34,38)/t22-/m1/s1.
What are the key properties of methyl 4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoate?
methyl 4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoate has a molecular weight of 606.57 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoate is sourced from PubChem (CID 129205939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).