N-(2-methyl-4-piperazin-1-ylphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)

C27H30F6N4O5 — CID 175769591

About N-(2-methyl-4-piperazin-1-ylphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)

N-(2-methyl-4-piperazin-1-ylphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175769591) has the molecular formula C27H30F6N4O5 and a molecular weight of 604.55 g/mol. Its IUPAC name is N-(2-methyl-4-piperazin-1-ylphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(2-methyl-4-piperazin-1-ylphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175769591
• Molecular Formula: C27H30F6N4O5
• Molecular Weight: 604.55 g/mol
• Exact Mass: 604.21
• IUPAC Name: N-(2-methyl-4-piperazin-1-ylphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(N2CCNCC2)ccc1NC(=O)c1ccc(C2=CCNCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H28N4O.2C2HF3O2/c1-17-16-21(27-14-12-25-13-15-27)6-7-22(17)26-23(28)20-4-2-18(3-5-20)19-8-10-24-11-9-19;2*3-2(4,5)1(6)7/h2-8,16,24-25H,9-15H2,1H3,(H,26,28);2*(H,6,7)
• InChIKey: ZKHDJRMUPKOFMN-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 131.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.55
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-piperazin-1-ylphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-(2-methyl-4-piperazin-1-ylphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid) (CID 175769591) is N-(2-methyl-4-piperazin-1-ylphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-(2-methyl-4-piperazin-1-ylphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-(2-methyl-4-piperazin-1-ylphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid) is Cc1cc(N2CCNCC2)ccc1NC(=O)c1ccc(C2=CCNCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-methyl-4-piperazin-1-ylphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZKHDJRMUPKOFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O.2C2HF3O2/c1-17-16-21(27-14-12-25-13-15-27)6-7-22(17)26-23(28)20-4-2-18(3-5-20)19-8-10-24-11-9-19;2*3-2(4,5)1(6)7/h2-8,16,24-25H,9-15H2,1H3,(H,26,28);2*(H,6,7).

What are the key properties of N-(2-methyl-4-piperazin-1-ylphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)?

N-(2-methyl-4-piperazin-1-ylphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 604.55 g/mol, XLogP of 4.30, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methyl-4-piperazin-1-ylphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175769591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).