2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-N,N-dimethylacetamide

C23H27ClFN5O4 — CID 76821093

About 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-N,N-dimethylacetamide

2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-N,N-dimethylacetamide (PubChem CID 76821093) has the molecular formula C23H27ClFN5O4 and a molecular weight of 491.95 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-N,N-dimethylacetamide
• PubChem CID: 76821093
• Molecular Formula: C23H27ClFN5O4
• Molecular Weight: 491.95 g/mol
• Exact Mass: 491.17
• IUPAC Name: 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-N,N-dimethylacetamide
• SMILES: CC(C)Oc1ccc(NC2NC(=O)N(CC(=O)N(C)C)C(=O)N2Cc2ccc(Cl)cc2)cc1F
• InChI: InChI=1S/C23H27ClFN5O4/c1-14(2)34-19-10-9-17(11-18(19)25)26-21-27-22(32)30(13-20(31)28(3)4)23(33)29(21)12-15-5-7-16(24)8-6-15/h5-11,14,21,26H,12-13H2,1-4H3,(H,27,32)
• InChIKey: LRTIBIZRMACWKZ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.95
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-N,N-dimethylacetamide (CID 76821093) is 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-N,N-dimethylacetamide is CC(C)Oc1ccc(NC2NC(=O)N(CC(=O)N(C)C)C(=O)N2Cc2ccc(Cl)cc2)cc1F.

What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-N,N-dimethylacetamide?

The InChIKey is LRTIBIZRMACWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O4/c1-14(2)34-19-10-9-17(11-18(19)25)26-21-27-22(32)30(13-20(31)28(3)4)23(33)29(21)12-15-5-7-16(24)8-6-15/h5-11,14,21,26H,12-13H2,1-4H3,(H,27,32).

What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-N,N-dimethylacetamide?

2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-N,N-dimethylacetamide has a molecular weight of 491.95 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 76821093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).