N-(4-fluorophenyl)-2-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]sulfanylacetamide

C22H24F4N4O2S — CID 55414381

About N-(4-fluorophenyl)-2-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]sulfanylacetamide

N-(4-fluorophenyl)-2-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]sulfanylacetamide (PubChem CID 55414381) has the molecular formula C22H24F4N4O2S and a molecular weight of 484.52 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]sulfanylacetamide
• PubChem CID: 55414381
• Molecular Formula: C22H24F4N4O2S
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.16
• IUPAC Name: N-(4-fluorophenyl)-2-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]sulfanylacetamide
• SMILES: CC(SCC(=O)Nc1ccc(F)cc1)C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C22H24F4N4O2S/c1-15(33-14-20(31)28-18-6-4-17(23)5-7-18)21(32)30-10-2-9-29(11-12-30)19-8-3-16(13-27-19)22(24,25)26/h3-8,13,15H,2,9-12,14H2,1H3,(H,28,31)
• InChIKey: BCOAUQRGWVGCMR-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]sulfanylacetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]sulfanylacetamide (CID 55414381) is N-(4-fluorophenyl)-2-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(4-fluorophenyl)-2-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]sulfanylacetamide?

The canonical SMILES for N-(4-fluorophenyl)-2-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]sulfanylacetamide is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.

What is the InChIKey of N-(4-fluorophenyl)-2-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]sulfanylacetamide?

The InChIKey is BCOAUQRGWVGCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N4O2S/c1-15(33-14-20(31)28-18-6-4-17(23)5-7-18)21(32)30-10-2-9-29(11-12-30)19-8-3-16(13-27-19)22(24,25)26/h3-8,13,15H,2,9-12,14H2,1H3,(H,28,31).

What are the key properties of N-(4-fluorophenyl)-2-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]sulfanylacetamide?

N-(4-fluorophenyl)-2-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]sulfanylacetamide has a molecular weight of 484.52 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]sulfanylacetamide is sourced from PubChem (CID 55414381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).