N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-6-chloro-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C28H30Cl3F3N4O5 — CID 87627321

About N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-6-chloro-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-6-chloro-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87627321) has the molecular formula C28H30Cl3F3N4O5 and a molecular weight of 665.92 g/mol. Its IUPAC name is N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-6-chloro-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-6-chloro-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87627321
• Molecular Formula: C28H30Cl3F3N4O5
• Molecular Weight: 665.92 g/mol
• Exact Mass: 664.12
• IUPAC Name: N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-6-chloro-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CCC(C(=O)N2CCC(N(C)C(=O)c3ccc(Cl)nc3)C(c3ccc(Cl)c(Cl)c3)C2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H29Cl3N4O3.C2HF3O2/c1-16(34)32-10-7-17(8-11-32)26(36)33-12-9-23(20(15-33)18-3-5-21(27)22(28)13-18)31(2)25(35)19-4-6-24(29)30-14-19;3-2(4,5)1(6)7/h3-6,13-14,17,20,23H,7-12,15H2,1-2H3;(H,6,7)
• InChIKey: FAORLEFPUNQIQA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 111.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.92
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-6-chloro-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-6-chloro-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 87627321) is N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-6-chloro-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-6-chloro-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-6-chloro-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(C(=O)N2CCC(N(C)C(=O)c3ccc(Cl)nc3)C(c3ccc(Cl)c(Cl)c3)C2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-6-chloro-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is FAORLEFPUNQIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl3N4O3.C2HF3O2/c1-16(34)32-10-7-17(8-11-32)26(36)33-12-9-23(20(15-33)18-3-5-21(27)22(28)13-18)31(2)25(35)19-4-6-24(29)30-14-19;3-2(4,5)1(6)7/h3-6,13-14,17,20,23H,7-12,15H2,1-2H3;(H,6,7).

What are the key properties of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-6-chloro-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-6-chloro-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 665.92 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-6-chloro-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87627321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).