tert-butyl 4-[2-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)-phenylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;ethane

C35H49F2N3O5 — CID 142220260

About tert-butyl 4-[2-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)-phenylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;ethane

tert-butyl 4-[2-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)-phenylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;ethane (PubChem CID 142220260) has the molecular formula C35H49F2N3O5 and a molecular weight of 629.79 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)-phenylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)-phenylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;ethane
• PubChem CID: 142220260
• Molecular Formula: C35H49F2N3O5
• Molecular Weight: 629.79 g/mol
• Exact Mass: 629.36
• IUPAC Name: tert-butyl 4-[2-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)-phenylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;ethane
• SMILES: CC.CC(C)C1CN(C(c2ccccc2)c2cccc3c2OC(F)(F)O3)CCN1C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C33H43F2N3O5.C2H6/c1-22(2)26-21-37(18-19-38(26)28(39)20-23-14-16-36(17-15-23)31(40)43-32(3,4)5)29(24-10-7-6-8-11-24)25-12-9-13-27-30(25)42-33(34,35)41-27;1-2/h6-13,22-23,26,29H,14-21H2,1-5H3;1-2H3
• InChIKey: MSPGAKOFIBZMAI-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 71.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.79
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)-phenylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;ethane?

The IUPAC name of tert-butyl 4-[2-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)-phenylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;ethane (CID 142220260) is tert-butyl 4-[2-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)-phenylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 4-[2-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)-phenylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;ethane?

The canonical SMILES for tert-butyl 4-[2-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)-phenylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;ethane is CC.CC(C)C1CN(C(c2ccccc2)c2cccc3c2OC(F)(F)O3)CCN1C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)-phenylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;ethane?

The InChIKey is MSPGAKOFIBZMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F2N3O5.C2H6/c1-22(2)26-21-37(18-19-38(26)28(39)20-23-14-16-36(17-15-23)31(40)43-32(3,4)5)29(24-10-7-6-8-11-24)25-12-9-13-27-30(25)42-33(34,35)41-27;1-2/h6-13,22-23,26,29H,14-21H2,1-5H3;1-2H3.

What are the key properties of tert-butyl 4-[2-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)-phenylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;ethane?

tert-butyl 4-[2-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)-phenylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;ethane has a molecular weight of 629.79 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)-phenylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 142220260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).