N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C28H31F3N6O3 — CID 46209013

About N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46209013) has the molecular formula C28H31F3N6O3 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• PubChem CID: 46209013
• Molecular Formula: C28H31F3N6O3
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.24
• IUPAC Name: N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• SMILES: CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCC(=O)N(Cc5ccccc5)CC4)nc3)o2)C1
• InChI: InChI=1S/C28H31F3N6O3/c1-19-6-5-12-37(17-19)27-34-25(28(29,30)31)24(40-27)26(39)33-21-9-10-22(32-16-21)35-13-11-23(38)36(15-14-35)18-20-7-3-2-4-8-20/h2-4,7-10,16,19H,5-6,11-15,17-18H2,1H3,(H,33,39)
• InChIKey: RQBRNOQJPMEYRG-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46209013) is N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCC(=O)N(Cc5ccccc5)CC4)nc3)o2)C1.

What is the InChIKey of N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The InChIKey is RQBRNOQJPMEYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O3/c1-19-6-5-12-37(17-19)27-34-25(28(29,30)31)24(40-27)26(39)33-21-9-10-22(32-16-21)35-13-11-23(38)36(15-14-35)18-20-7-3-2-4-8-20/h2-4,7-10,16,19H,5-6,11-15,17-18H2,1H3,(H,33,39).

What are the key properties of N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-benzyl-5-oxo-1,4-diazepan-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46209013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).