N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

C21H23F3N4O3 — CID 42857015

About N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 42857015) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 42857015
• Molecular Formula: C21H23F3N4O3
• Molecular Weight: 436.43 g/mol
• Exact Mass: 436.17
• IUPAC Name: N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
• SMILES: COCC(=O)N1CCCN(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cn2)CC1
• InChI: InChI=1S/C21H23F3N4O3/c1-31-14-19(29)28-9-3-8-27(10-11-28)18-7-6-17(13-25-18)26-20(30)15-4-2-5-16(12-15)21(22,23)24/h2,4-7,12-13H,3,8-11,14H2,1H3,(H,26,30)
• InChIKey: RSRAXXAZWGGITC-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.43
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 42857015) is N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is COCC(=O)N1CCCN(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cn2)CC1.

What is the InChIKey of N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?

The InChIKey is RSRAXXAZWGGITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-31-14-19(29)28-9-3-8-27(10-11-28)18-7-6-17(13-25-18)26-20(30)15-4-2-5-16(12-15)21(22,23)24/h2,4-7,12-13H,3,8-11,14H2,1H3,(H,26,30).

What are the key properties of N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?

N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 436.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 42857015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).