N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

C33H26Cl2F9N3O5 — CID 87628504

About N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 87628504) has the molecular formula C33H26Cl2F9N3O5 and a molecular weight of 786.48 g/mol. Its IUPAC name is N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87628504
• Molecular Formula: C33H26Cl2F9N3O5
• Molecular Weight: 786.48 g/mol
• Exact Mass: 785.11
• IUPAC Name: N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCN(CCN2C(=O)c3ccccc3C2=O)C[C@H]1c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H25Cl2F6N3O3.C2HF3O2/c1-40(27(43)18-12-19(30(34,35)36)15-20(13-18)31(37,38)39)26-8-9-41(16-23(26)17-6-7-24(32)25(33)14-17)10-11-42-28(44)21-4-2-3-5-22(21)29(42)45;3-2(4,5)1(6)7/h2-7,12-15,23,26H,8-11,16H2,1H3;(H,6,7)/t23-,26+;/m0./s1
• InChIKey: KBMXFSDVTWUZMR-HWJSIUBNSA-N
• XLogP: 7.89
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.48
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 87628504) is N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCN(CCN2C(=O)c3ccccc3C2=O)C[C@H]1c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is KBMXFSDVTWUZMR-HWJSIUBNSA-N. The full InChI is InChI=1S/C31H25Cl2F6N3O3.C2HF3O2/c1-40(27(43)18-12-19(30(34,35)36)15-20(13-18)31(37,38)39)26-8-9-41(16-23(26)17-6-7-24(32)25(33)14-17)10-11-42-28(44)21-4-2-3-5-22(21)29(42)45;3-2(4,5)1(6)7/h2-7,12-15,23,26H,8-11,16H2,1H3;(H,6,7)/t23-,26+;/m0./s1.

What are the key properties of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 786.48 g/mol, XLogP of 7.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87628504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).