N-[(2-chloro-4-pyridinyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid

C27H32ClF3N4O4 — CID 122652139

About N-[(2-chloro-4-pyridinyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid

N-[(2-chloro-4-pyridinyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 122652139) has the molecular formula C27H32ClF3N4O4 and a molecular weight of 569.02 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(2-chloro-4-pyridinyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 122652139
• Molecular Formula: C27H32ClF3N4O4
• Molecular Weight: 569.02 g/mol
• Exact Mass: 568.21
• IUPAC Name: N-[(2-chloro-4-pyridinyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CC1CCCN(C2CCN(C(=O)c3ccc(C(=O)NCc4ccnc(Cl)c4)cc3)CC2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H31ClN4O2.C2HF3O2/c1-18-3-2-12-30(17-18)22-9-13-29(14-10-22)25(32)21-6-4-20(5-7-21)24(31)28-16-19-8-11-27-23(26)15-19;3-2(4,5)1(6)7/h4-8,11,15,18,22H,2-3,9-10,12-14,16-17H2,1H3,(H,28,31);(H,6,7)
• InChIKey: SYGVFPRUSUPXKQ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.02
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
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-[(2-chloro-4-pyridinyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid (CID 122652139) is N-[(2-chloro-4-pyridinyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(2-chloro-4-pyridinyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(2-chloro-4-pyridinyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid is CC1CCCN(C2CCN(C(=O)c3ccc(C(=O)NCc4ccnc(Cl)c4)cc3)CC2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(2-chloro-4-pyridinyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is SYGVFPRUSUPXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2.C2HF3O2/c1-18-3-2-12-30(17-18)22-9-13-29(14-10-22)25(32)21-6-4-20(5-7-21)24(31)28-16-19-8-11-27-23(26)15-19;3-2(4,5)1(6)7/h4-8,11,15,18,22H,2-3,9-10,12-14,16-17H2,1H3,(H,28,31);(H,6,7).

What are the key properties of N-[(2-chloro-4-pyridinyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid?

N-[(2-chloro-4-pyridinyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 569.02 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-4-pyridinyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122652139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).