(3R)-N-[(2S)-2-(dimethylamino)-3-[7-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide

C31H44F3N5O4Si — CID 166025462

IUPAC(3R)-N-[(2S)-2-(dimethylamino)-3-[7-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc3c(oc(=O)n3COCC[Si](C)(C)C)c2C)N(C)C)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C31H44F3N5O4Si/c1-20-22(8-9-26-28(20)43-29(41)39(26)19-42-12-13-44(5,6)7)14-24(38(3)4)18-37-27(40)15-25(23-16-35-21(2)36-17-23)30(10-11-30)31(32,33)34/h8-9,16-17,24-25H,10-15,18-19H2,1-7H3,(H,37,40)/t24-,25+/m0/s1
InChIKeyGLQIOEJGSJXFTE-LOSJGSFVSA-N
MW635.80 g/mol
LogP5.42
Rot. Bonds14

About (3R)-N-[(2S)-2-(dimethylamino)-3-[7-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide

(3R)-N-[(2S)-2-(dimethylamino)-3-[7-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 166025462) has the molecular formula C31H44F3N5O4Si and a molecular weight of 635.80 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-(dimethylamino)-3-[7-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-(dimethylamino)-3-[7-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID166025462
Molecular FormulaC31H44F3N5O4Si
Molecular Weight635.80 g/mol
Exact Mass635.31
IUPAC Name(3R)-N-[(2S)-2-(dimethylamino)-3-[7-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc3c(oc(=O)n3COCC[Si](C)(C)C)c2C)N(C)C)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C31H44F3N5O4Si/c1-20-22(8-9-26-28(20)43-29(41)39(26)19-42-12-13-44(5,6)7)14-24(38(3)4)18-37-27(40)15-25(23-16-35-21(2)36-17-23)30(10-11-30)31(32,33)34/h8-9,16-17,24-25H,10-15,18-19H2,1-7H3,(H,37,40)/t24-,25+/m0/s1
InChIKeyGLQIOEJGSJXFTE-LOSJGSFVSA-N
XLogP5.42
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.80
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-N-[(2S)-2-(dimethylamino)-3-[7-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-[7-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-[7-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 166025462) is (3R)-N-[(2S)-2-(dimethylamino)-3-[7-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for (3R)-N-[(2S)-2-(dimethylamino)-3-[7-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for (3R)-N-[(2S)-2-(dimethylamino)-3-[7-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide is Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc3c(oc(=O)n3COCC[Si](C)(C)C)c2C)N(C)C)C2(C(F)(F)F)CC2)cn1.
What is the InChIKey of (3R)-N-[(2S)-2-(dimethylamino)-3-[7-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is GLQIOEJGSJXFTE-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H44F3N5O4Si/c1-20-22(8-9-26-28(20)43-29(41)39(26)19-42-12-13-44(5,6)7)14-24(38(3)4)18-37-27(40)15-25(23-16-35-21(2)36-17-23)30(10-11-30)31(32,33)34/h8-9,16-17,24-25H,10-15,18-19H2,1-7H3,(H,37,40)/t24-,25+/m0/s1.
What are the key properties of (3R)-N-[(2S)-2-(dimethylamino)-3-[7-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
(3R)-N-[(2S)-2-(dimethylamino)-3-[7-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 635.80 g/mol, XLogP of 5.42, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-2-(dimethylamino)-3-[7-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 166025462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).