tert-butyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate

C32H38F3N5O4 — CID 58429036

About tert-butyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 58429036) has the molecular formula C32H38F3N5O4 and a molecular weight of 613.68 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 58429036
• Molecular Formula: C32H38F3N5O4
• Molecular Weight: 613.68 g/mol
• Exact Mass: 613.29
• IUPAC Name: tert-butyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCN(c2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C32H38F3N5O4/c1-31(2,3)44-30(42)40-15-7-14-38(18-19-40)26-11-10-22(21-36-26)20-25(41)27-28(32(33,34)35)37-29(43-27)39-16-12-24(13-17-39)23-8-5-4-6-9-23/h4-6,8-11,21,24H,7,12-20H2,1-3H3
• InChIKey: JQCSDGDDAZRNDU-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.68
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate (CID 58429036) is tert-butyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)CC1.

What is the InChIKey of tert-butyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?

The InChIKey is JQCSDGDDAZRNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N5O4/c1-31(2,3)44-30(42)40-15-7-14-38(18-19-40)26-11-10-22(21-36-26)20-25(41)27-28(32(33,34)35)37-29(43-27)39-16-12-24(13-17-39)23-8-5-4-6-9-23/h4-6,8-11,21,24H,7,12-20H2,1-3H3.

What are the key properties of tert-butyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?

tert-butyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 613.68 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 58429036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).