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]benzoic acid

C28H28F4N4O6 — CID 118417408

IUPAC4-[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]benzoic acid
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H28F4N4O6/c1-15(2)21(33-22(37)19-14-17(28(30,31)32)6-9-20(19)29)23(38)35-12-10-27(11-13-35)25(41)34(3)26(42)36(27)18-7-4-16(5-8-18)24(39)40/h4-9,14-15,21H,10-13H2,1-3H3,(H,33,37)(H,39,40)/t21-/m1/s1
InChIKeyCWSQVYFGLYCBFT-OAQYLSRUSA-N
MW592.55 g/mol
LogP3.76
Rot. Bonds6

About 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]benzoic acid

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]benzoic acid (PubChem CID 118417408) has the molecular formula C28H28F4N4O6 and a molecular weight of 592.55 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

Compound Name4-[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]benzoic acid
PubChem CID118417408
Molecular FormulaC28H28F4N4O6
Molecular Weight592.55 g/mol
Exact Mass592.19
IUPAC Name4-[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]benzoic acid
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H28F4N4O6/c1-15(2)21(33-22(37)19-14-17(28(30,31)32)6-9-20(19)29)23(38)35-12-10-27(11-13-35)25(41)34(3)26(42)36(27)18-7-4-16(5-8-18)24(39)40/h4-9,14-15,21H,10-13H2,1-3H3,(H,33,37)(H,39,40)/t21-/m1/s1
InChIKeyCWSQVYFGLYCBFT-OAQYLSRUSA-N
XLogP3.76
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.55
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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]benzoic acid?
The IUPAC name of 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]benzoic acid (CID 118417408) is 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]benzoic acid.
What is the SMILES notation for 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]benzoic acid?
The canonical SMILES for 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]benzoic acid is CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc(C(=O)O)cc1.
What is the InChIKey of 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]benzoic acid?
The InChIKey is CWSQVYFGLYCBFT-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H28F4N4O6/c1-15(2)21(33-22(37)19-14-17(28(30,31)32)6-9-20(19)29)23(38)35-12-10-27(11-13-35)25(41)34(3)26(42)36(27)18-7-4-16(5-8-18)24(39)40/h4-9,14-15,21H,10-13H2,1-3H3,(H,33,37)(H,39,40)/t21-/m1/s1.
What are the key properties of 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]benzoic acid?
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]benzoic acid has a molecular weight of 592.55 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzoic acid is sourced from PubChem (CID 118417408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).