1-[2-methyl-4-propyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone

C22H27F3N4O2 — CID 55824444

About 1-[2-methyl-4-propyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone

1-[2-methyl-4-propyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 55824444) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 1-[2-methyl-4-propyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-methyl-4-propyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone
• PubChem CID: 55824444
• Molecular Formula: C22H27F3N4O2
• Molecular Weight: 436.48 g/mol
• Exact Mass: 436.21
• IUPAC Name: 1-[2-methyl-4-propyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone
• SMILES: CCCc1c(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)[nH]c(C)c1C(C)=O
• InChI: InChI=1S/C22H27F3N4O2/c1-4-6-17-19(15(3)30)14(2)27-20(17)21(31)29-10-5-9-28(11-12-29)18-8-7-16(13-26-18)22(23,24)25/h7-8,13,27H,4-6,9-12H2,1-3H3
• InChIKey: FOKZTFHZFJGWPF-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.48
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-propyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone?

The IUPAC name of 1-[2-methyl-4-propyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone (CID 55824444) is 1-[2-methyl-4-propyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

What is the SMILES notation for 1-[2-methyl-4-propyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone?

The canonical SMILES for 1-[2-methyl-4-propyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone is CCCc1c(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)[nH]c(C)c1C(C)=O.

What is the InChIKey of 1-[2-methyl-4-propyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone?

The InChIKey is FOKZTFHZFJGWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-4-6-17-19(15(3)30)14(2)27-20(17)21(31)29-10-5-9-28(11-12-29)18-8-7-16(13-26-18)22(23,24)25/h7-8,13,27H,4-6,9-12H2,1-3H3.

What are the key properties of 1-[2-methyl-4-propyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone?

1-[2-methyl-4-propyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 436.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-propyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 55824444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).