bis(1-[2-(3,4-difluorophenyl)-2-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]morpholin-4-yl]-2-(3-propan-2-yloxyphenyl)ethanone);hydrate;tetrahydrochloride

C66H96Cl4F4N6O7 — CID 131720060

About bis(1-[2-(3,4-difluorophenyl)-2-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]morpholin-4-yl]-2-(3-propan-2-yloxyphenyl)ethanone);hydrate;tetrahydrochloride

bis(1-[2-(3,4-difluorophenyl)-2-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]morpholin-4-yl]-2-(3-propan-2-yloxyphenyl)ethanone);hydrate;tetrahydrochloride (PubChem CID 131720060) has the molecular formula C66H96Cl4F4N6O7 and a molecular weight of 1303.33 g/mol. Its IUPAC name is bis(1-[2-(3,4-difluorophenyl)-2-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]morpholin-4-yl]-2-(3-propan-2-yloxyphenyl)ethanone);hydrate;tetrahydrochloride.

Molecular Properties

• Compound Name: bis(1-[2-(3,4-difluorophenyl)-2-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]morpholin-4-yl]-2-(3-propan-2-yloxyphenyl)ethanone);hydrate;tetrahydrochloride
• PubChem CID: 131720060
• Molecular Formula: C66H96Cl4F4N6O7
• Molecular Weight: 1303.33 g/mol
• Exact Mass: 1300.60
• IUPAC Name: bis(1-[2-(3,4-difluorophenyl)-2-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]morpholin-4-yl]-2-(3-propan-2-yloxyphenyl)ethanone);hydrate;tetrahydrochloride
• SMILES: CC(C)Oc1cccc(CC(=O)N2CCOC(CCN3CCC(N4CCCCC4)CC3)(c3ccc(F)c(F)c3)C2)c1.CC(C)Oc1cccc(CC(=O)N2CCOC(CCN3CCC(N4CCCCC4)CC3)(c3ccc(F)c(F)c3)C2)c1.Cl.Cl.Cl.Cl.O
• InChI: InChI=1S/2C33H45F2N3O3.4ClH.H2O/c2*1-25(2)41-29-8-6-7-26(21-29)22-32(39)38-19-20-40-33(24-38,27-9-10-30(34)31(35)23-27)13-18-36-16-11-28(12-17-36)37-14-4-3-5-15-37;;;;;/h2*6-10,21,23,25,28H,3-5,11-20,22,24H2,1-2H3;4*1H;1H2
• InChIKey: MZHFMTNUKLBBPZ-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 122.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1303.33
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of bis(1-[2-(3,4-difluorophenyl)-2-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]morpholin-4-yl]-2-(3-propan-2-yloxyphenyl)ethanone);hydrate;tetrahydrochloride?

The IUPAC name of bis(1-[2-(3,4-difluorophenyl)-2-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]morpholin-4-yl]-2-(3-propan-2-yloxyphenyl)ethanone);hydrate;tetrahydrochloride (CID 131720060) is bis(1-[2-(3,4-difluorophenyl)-2-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]morpholin-4-yl]-2-(3-propan-2-yloxyphenyl)ethanone);hydrate;tetrahydrochloride.

What is the SMILES notation for bis(1-[2-(3,4-difluorophenyl)-2-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]morpholin-4-yl]-2-(3-propan-2-yloxyphenyl)ethanone);hydrate;tetrahydrochloride?

The canonical SMILES for bis(1-[2-(3,4-difluorophenyl)-2-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]morpholin-4-yl]-2-(3-propan-2-yloxyphenyl)ethanone);hydrate;tetrahydrochloride is CC(C)Oc1cccc(CC(=O)N2CCOC(CCN3CCC(N4CCCCC4)CC3)(c3ccc(F)c(F)c3)C2)c1.CC(C)Oc1cccc(CC(=O)N2CCOC(CCN3CCC(N4CCCCC4)CC3)(c3ccc(F)c(F)c3)C2)c1.Cl.Cl.Cl.Cl.O.

What is the InChIKey of bis(1-[2-(3,4-difluorophenyl)-2-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]morpholin-4-yl]-2-(3-propan-2-yloxyphenyl)ethanone);hydrate;tetrahydrochloride?

The InChIKey is MZHFMTNUKLBBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H45F2N3O3.4ClH.H2O/c2*1-25(2)41-29-8-6-7-26(21-29)22-32(39)38-19-20-40-33(24-38,27-9-10-30(34)31(35)23-27)13-18-36-16-11-28(12-17-36)37-14-4-3-5-15-37;;;;;/h2*6-10,21,23,25,28H,3-5,11-20,22,24H2,1-2H3;4*1H;1H2.

What are the key properties of bis(1-[2-(3,4-difluorophenyl)-2-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]morpholin-4-yl]-2-(3-propan-2-yloxyphenyl)ethanone);hydrate;tetrahydrochloride?

bis(1-[2-(3,4-difluorophenyl)-2-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]morpholin-4-yl]-2-(3-propan-2-yloxyphenyl)ethanone);hydrate;tetrahydrochloride has a molecular weight of 1303.33 g/mol, XLogP of 11.64, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[2-(3,4-difluorophenyl)-2-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]morpholin-4-yl]-2-(3-propan-2-yloxyphenyl)ethanone);hydrate;tetrahydrochloride is sourced from PubChem (CID 131720060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).