4-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid

C29H37F3N6O5 — CID 46209351

About 4-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid

4-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 46209351) has the molecular formula C29H37F3N6O5 and a molecular weight of 606.65 g/mol. Its IUPAC name is 4-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 46209351
• Molecular Formula: C29H37F3N6O5
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.28
• IUPAC Name: 4-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCCN(C(=O)C5CCC(C(=O)O)CC5)CC4)nc3)o2)C1
• InChI: InChI=1S/C29H37F3N6O5/c1-18-4-2-11-38(17-18)28-35-24(29(30,31)32)23(43-28)25(39)34-21-9-10-22(33-16-21)36-12-3-13-37(15-14-36)26(40)19-5-7-20(8-6-19)27(41)42/h9-10,16,18-20H,2-8,11-15,17H2,1H3,(H,34,39)(H,41,42)
• InChIKey: GMCIPRKFPIXAGL-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 132.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid (CID 46209351) is 4-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCCN(C(=O)C5CCC(C(=O)O)CC5)CC4)nc3)o2)C1.

What is the InChIKey of 4-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is GMCIPRKFPIXAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N6O5/c1-18-4-2-11-38(17-18)28-35-24(29(30,31)32)23(43-28)25(39)34-21-9-10-22(33-16-21)36-12-3-13-37(15-14-36)26(40)19-5-7-20(8-6-19)27(41)42/h9-10,16,18-20H,2-8,11-15,17H2,1H3,(H,34,39)(H,41,42).

What are the key properties of 4-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid?

4-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 606.65 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46209351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).