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

C29H33Cl2F3N4O5 — CID 68931077

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

N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,6-dimethylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68931077) has the molecular formula C29H33Cl2F3N4O5 and a molecular weight of 645.51 g/mol. Its IUPAC name is N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,6-dimethylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,6-dimethylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68931077
• Molecular Formula: C29H33Cl2F3N4O5
• Molecular Weight: 645.51 g/mol
• Exact Mass: 644.18
• IUPAC Name: N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,6-dimethylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CCC(C(=O)N2CCC(N(C)C(=O)c3ccc(C)nc3)C(c3ccc(Cl)c(Cl)c3)C2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H32Cl2N4O3.C2HF3O2/c1-17-4-5-21(15-30-17)26(35)31(3)25-10-13-33(16-22(25)20-6-7-23(28)24(29)14-20)27(36)19-8-11-32(12-9-19)18(2)34;3-2(4,5)1(6)7/h4-7,14-15,19,22,25H,8-13,16H2,1-3H3;(H,6,7)
• InChIKey: YERXLRWQCKLQCK-UHFFFAOYSA-N
• XLogP: 5.05
• 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	645.51
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,6-dimethylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 68931077) is N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,6-dimethylpyridine-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]-N,6-dimethylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,6-dimethylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(C(=O)N2CCC(N(C)C(=O)c3ccc(C)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]-N,6-dimethylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is YERXLRWQCKLQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O3.C2HF3O2/c1-17-4-5-21(15-30-17)26(35)31(3)25-10-13-33(16-22(25)20-6-7-23(28)24(29)14-20)27(36)19-8-11-32(12-9-19)18(2)34;3-2(4,5)1(6)7/h4-7,14-15,19,22,25H,8-13,16H2,1-3H3;(H,6,7).

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

N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N,6-dimethylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 645.51 g/mol, XLogP of 5.05, 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]-N,6-dimethylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68931077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).