3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid

C26H27Cl3F3N3O4 — CID 44525568

About 3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid

3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44525568) has the molecular formula C26H27Cl3F3N3O4 and a molecular weight of 608.87 g/mol. Its IUPAC name is 3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44525568
• Molecular Formula: C26H27Cl3F3N3O4
• Molecular Weight: 608.87 g/mol
• Exact Mass: 607.10
• IUPAC Name: 3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCN(CCCNC(=O)c2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26Cl3N3O2.C2HF3O2/c25-19-4-1-3-18(16-19)24(32)28-11-2-12-30-13-9-20(10-14-30)29-23(31)8-6-17-5-7-21(26)22(27)15-17;3-2(4,5)1(6)7/h1,3-8,15-16,20H,2,9-14H2,(H,28,32)(H,29,31);(H,6,7)/b8-6+
• InChIKey: BPFFDDYEJLFOGY-WVLIHFOGSA-N
• XLogP: 5.69
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.87
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid (CID 44525568) is 3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCN(CCCNC(=O)c2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is BPFFDDYEJLFOGY-WVLIHFOGSA-N. The full InChI is InChI=1S/C24H26Cl3N3O2.C2HF3O2/c25-19-4-1-3-18(16-19)24(32)28-11-2-12-30-13-9-20(10-14-30)29-23(31)8-6-17-5-7-21(26)22(27)15-17;3-2(4,5)1(6)7/h1,3-8,15-16,20H,2,9-14H2,(H,28,32)(H,29,31);(H,6,7)/b8-6+;.

What are the key properties of 3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid?

3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 608.87 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).