(4S)-2,2,5,5-tetramethyl-N-[(2S)-2-[(2,4,5-trifluorobenzoyl)amino]propyl]-1,3-dioxane-4-carboxamide

C19H25F3N2O4 — CID 147762771

IUPAC(4S)-2,2,5,5-tetramethyl-N-[(2S)-2-[(2,4,5-trifluorobenzoyl)amino]propyl]-1,3-dioxane-4-carboxamide
SMILESC[C@@H](CNC(=O)[C@H]1OC(C)(C)OCC1(C)C)NC(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C19H25F3N2O4/c1-10(24-16(25)11-6-13(21)14(22)7-12(11)20)8-23-17(26)15-18(2,3)9-27-19(4,5)28-15/h6-7,10,15H,8-9H2,1-5H3,(H,23,26)(H,24,25)/t10-,15+/m0/s1
InChIKeyHEKDNGWXYHWYLS-ZUZCIYMTSA-N
MW402.41 g/mol
LogP2.52
Rot. Bonds5

About (4S)-2,2,5,5-tetramethyl-N-[(2S)-2-[(2,4,5-trifluorobenzoyl)amino]propyl]-1,3-dioxane-4-carboxamide

(4S)-2,2,5,5-tetramethyl-N-[(2S)-2-[(2,4,5-trifluorobenzoyl)amino]propyl]-1,3-dioxane-4-carboxamide (PubChem CID 147762771) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is (4S)-2,2,5,5-tetramethyl-N-[(2S)-2-[(2,4,5-trifluorobenzoyl)amino]propyl]-1,3-dioxane-4-carboxamide.

Molecular Properties

Compound Name(4S)-2,2,5,5-tetramethyl-N-[(2S)-2-[(2,4,5-trifluorobenzoyl)amino]propyl]-1,3-dioxane-4-carboxamide
PubChem CID147762771
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Name(4S)-2,2,5,5-tetramethyl-N-[(2S)-2-[(2,4,5-trifluorobenzoyl)amino]propyl]-1,3-dioxane-4-carboxamide
SMILESC[C@@H](CNC(=O)[C@H]1OC(C)(C)OCC1(C)C)NC(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C19H25F3N2O4/c1-10(24-16(25)11-6-13(21)14(22)7-12(11)20)8-23-17(26)15-18(2,3)9-27-19(4,5)28-15/h6-7,10,15H,8-9H2,1-5H3,(H,23,26)(H,24,25)/t10-,15+/m0/s1
InChIKeyHEKDNGWXYHWYLS-ZUZCIYMTSA-N
XLogP2.52
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (4S)-2,2,5,5-tetramethyl-N-[(2S)-2-[(2,4,5-trifluorobenzoyl)amino]propyl]-1,3-dioxane-4-carboxamide 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 (4S)-2,2,5,5-tetramethyl-N-[(2S)-2-[(2,4,5-trifluorobenzoyl)amino]propyl]-1,3-dioxane-4-carboxamide?
The IUPAC name of (4S)-2,2,5,5-tetramethyl-N-[(2S)-2-[(2,4,5-trifluorobenzoyl)amino]propyl]-1,3-dioxane-4-carboxamide (CID 147762771) is (4S)-2,2,5,5-tetramethyl-N-[(2S)-2-[(2,4,5-trifluorobenzoyl)amino]propyl]-1,3-dioxane-4-carboxamide.
What is the SMILES notation for (4S)-2,2,5,5-tetramethyl-N-[(2S)-2-[(2,4,5-trifluorobenzoyl)amino]propyl]-1,3-dioxane-4-carboxamide?
The canonical SMILES for (4S)-2,2,5,5-tetramethyl-N-[(2S)-2-[(2,4,5-trifluorobenzoyl)amino]propyl]-1,3-dioxane-4-carboxamide is C[C@@H](CNC(=O)[C@H]1OC(C)(C)OCC1(C)C)NC(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of (4S)-2,2,5,5-tetramethyl-N-[(2S)-2-[(2,4,5-trifluorobenzoyl)amino]propyl]-1,3-dioxane-4-carboxamide?
The InChIKey is HEKDNGWXYHWYLS-ZUZCIYMTSA-N. The full InChI is InChI=1S/C19H25F3N2O4/c1-10(24-16(25)11-6-13(21)14(22)7-12(11)20)8-23-17(26)15-18(2,3)9-27-19(4,5)28-15/h6-7,10,15H,8-9H2,1-5H3,(H,23,26)(H,24,25)/t10-,15+/m0/s1.
What are the key properties of (4S)-2,2,5,5-tetramethyl-N-[(2S)-2-[(2,4,5-trifluorobenzoyl)amino]propyl]-1,3-dioxane-4-carboxamide?
(4S)-2,2,5,5-tetramethyl-N-[(2S)-2-[(2,4,5-trifluorobenzoyl)amino]propyl]-1,3-dioxane-4-carboxamide has a molecular weight of 402.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2,5,5-tetramethyl-N-[(2S)-2-[(2,4,5-trifluorobenzoyl)amino]propyl]-1,3-dioxane-4-carboxamide is sourced from PubChem (CID 147762771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).