4-[1-[(4-imidazol-1-ylphenyl)methyl]piperidin-4-yl]-6,6-diphenylmorpholin-3-one;bis(2,2,2-trifluoroacetic acid)

C35H34F6N4O6 — CID 91800775

About 4-[1-[(4-imidazol-1-ylphenyl)methyl]piperidin-4-yl]-6,6-diphenylmorpholin-3-one;bis(2,2,2-trifluoroacetic acid)

4-[1-[(4-imidazol-1-ylphenyl)methyl]piperidin-4-yl]-6,6-diphenylmorpholin-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 91800775) has the molecular formula C35H34F6N4O6 and a molecular weight of 720.67 g/mol. Its IUPAC name is 4-[1-[(4-imidazol-1-ylphenyl)methyl]piperidin-4-yl]-6,6-diphenylmorpholin-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[1-[(4-imidazol-1-ylphenyl)methyl]piperidin-4-yl]-6,6-diphenylmorpholin-3-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 91800775
• Molecular Formula: C35H34F6N4O6
• Molecular Weight: 720.67 g/mol
• Exact Mass: 720.24
• IUPAC Name: 4-[1-[(4-imidazol-1-ylphenyl)methyl]piperidin-4-yl]-6,6-diphenylmorpholin-3-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2ccc(-n3ccnc3)cc2)CC1
• InChI: InChI=1S/C31H32N4O2.2C2HF3O2/c36-30-22-37-31(26-7-3-1-4-8-26,27-9-5-2-6-10-27)23-35(30)29-15-18-33(19-16-29)21-25-11-13-28(14-12-25)34-20-17-32-24-34;2*3-2(4,5)1(6)7/h1-14,17,20,24,29H,15-16,18-19,21-23H2;2*(H,6,7)
• InChIKey: QBCVPMSYAFYFOJ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 125.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.67
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-imidazol-1-ylphenyl)methyl]piperidin-4-yl]-6,6-diphenylmorpholin-3-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[1-[(4-imidazol-1-ylphenyl)methyl]piperidin-4-yl]-6,6-diphenylmorpholin-3-one;bis(2,2,2-trifluoroacetic acid) (CID 91800775) is 4-[1-[(4-imidazol-1-ylphenyl)methyl]piperidin-4-yl]-6,6-diphenylmorpholin-3-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[1-[(4-imidazol-1-ylphenyl)methyl]piperidin-4-yl]-6,6-diphenylmorpholin-3-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[1-[(4-imidazol-1-ylphenyl)methyl]piperidin-4-yl]-6,6-diphenylmorpholin-3-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2ccc(-n3ccnc3)cc2)CC1.

What is the InChIKey of 4-[1-[(4-imidazol-1-ylphenyl)methyl]piperidin-4-yl]-6,6-diphenylmorpholin-3-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QBCVPMSYAFYFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2.2C2HF3O2/c36-30-22-37-31(26-7-3-1-4-8-26,27-9-5-2-6-10-27)23-35(30)29-15-18-33(19-16-29)21-25-11-13-28(14-12-25)34-20-17-32-24-34;2*3-2(4,5)1(6)7/h1-14,17,20,24,29H,15-16,18-19,21-23H2;2*(H,6,7).

What are the key properties of 4-[1-[(4-imidazol-1-ylphenyl)methyl]piperidin-4-yl]-6,6-diphenylmorpholin-3-one;bis(2,2,2-trifluoroacetic acid)?

4-[1-[(4-imidazol-1-ylphenyl)methyl]piperidin-4-yl]-6,6-diphenylmorpholin-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 720.67 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4-imidazol-1-ylphenyl)methyl]piperidin-4-yl]-6,6-diphenylmorpholin-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 91800775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).