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

C26H27F3N4O2 — CID 42857590

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

N-[6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 42857590) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is N-[6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 42857590
• Molecular Formula: C26H27F3N4O2
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.21
• IUPAC Name: N-[6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
• SMILES: COc1ccc(CN2CCCN(c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cn3)CC2)cc1
• InChI: InChI=1S/C26H27F3N4O2/c1-35-23-9-6-19(7-10-23)18-32-12-3-13-33(15-14-32)24-11-8-22(17-30-24)31-25(34)20-4-2-5-21(16-20)26(27,28)29/h2,4-11,16-17H,3,12-15,18H2,1H3,(H,31,34)
• InChIKey: OPOSYMXPQCILFS-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 42857590) is N-[6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is COc1ccc(CN2CCCN(c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cn3)CC2)cc1.

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

The InChIKey is OPOSYMXPQCILFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-35-23-9-6-19(7-10-23)18-32-12-3-13-33(15-14-32)24-11-8-22(17-30-24)31-25(34)20-4-2-5-21(16-20)26(27,28)29/h2,4-11,16-17H,3,12-15,18H2,1H3,(H,31,34).

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

N-[6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 484.52 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 42857590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).