1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid

C29H39F3N2O7Si — CID 173253415

IUPAC1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)NC(O[SiH](C)C)(C(C)C)C(C(C)(C)C)C(F)(F)F)c(=O)c1C(=O)O
InChIInChI=1S/C29H39F3N2O7Si/c1-9-40-25(39)19-15-20(18-13-11-10-12-14-18)34(23(36)22(19)24(37)38)16-21(35)33-28(17(2)3,41-42(7)8)26(27(4,5)6)29(30,31)32/h10-15,17,26,42H,9,16H2,1-8H3,(H,33,35)(H,37,38)
InChIKeyKNQWJEMLKADLOX-UHFFFAOYSA-N
MW612.72 g/mol
LogP5.08
Rot. Bonds11

About 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid

1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid (PubChem CID 173253415) has the molecular formula C29H39F3N2O7Si and a molecular weight of 612.72 g/mol. Its IUPAC name is 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid
PubChem CID173253415
Molecular FormulaC29H39F3N2O7Si
Molecular Weight612.72 g/mol
Exact Mass612.25
IUPAC Name1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)NC(O[SiH](C)C)(C(C)C)C(C(C)(C)C)C(F)(F)F)c(=O)c1C(=O)O
InChIInChI=1S/C29H39F3N2O7Si/c1-9-40-25(39)19-15-20(18-13-11-10-12-14-18)34(23(36)22(19)24(37)38)16-21(35)33-28(17(2)3,41-42(7)8)26(27(4,5)6)29(30,31)32/h10-15,17,26,42H,9,16H2,1-8H3,(H,33,35)(H,37,38)
InChIKeyKNQWJEMLKADLOX-UHFFFAOYSA-N
XLogP5.08
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid?
The IUPAC name of 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid (CID 173253415) is 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid is CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)NC(O[SiH](C)C)(C(C)C)C(C(C)(C)C)C(F)(F)F)c(=O)c1C(=O)O.
What is the InChIKey of 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid?
The InChIKey is KNQWJEMLKADLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N2O7Si/c1-9-40-25(39)19-15-20(18-13-11-10-12-14-18)34(23(36)22(19)24(37)38)16-21(35)33-28(17(2)3,41-42(7)8)26(27(4,5)6)29(30,31)32/h10-15,17,26,42H,9,16H2,1-8H3,(H,33,35)(H,37,38).
What are the key properties of 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid?
1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid has a molecular weight of 612.72 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid is sourced from PubChem (CID 173253415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).