N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide

C27H30F2N6O3 — CID 139801467

About N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide

N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide (PubChem CID 139801467) has the molecular formula C27H30F2N6O3 and a molecular weight of 524.57 g/mol. Its IUPAC name is N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
• PubChem CID: 139801467
• Molecular Formula: C27H30F2N6O3
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.23
• IUPAC Name: N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
• SMILES: Cn1nc2c(c1N(CCN1CCN(c3ccc(F)c(F)c3)CC1)C(=O)c1ccc([N+](=O)[O-])cc1)CCCC2
• InChI: InChI=1S/C27H30F2N6O3/c1-31-26(22-4-2-3-5-25(22)30-31)34(27(36)19-6-8-20(9-7-19)35(37)38)17-14-32-12-15-33(16-13-32)21-10-11-23(28)24(29)18-21/h6-11,18H,2-5,12-17H2,1H3
• InChIKey: BDSFNARTZVUXNV-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 87.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?

The IUPAC name of N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide (CID 139801467) is N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide.

What is the SMILES notation for N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?

The canonical SMILES for N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide is Cn1nc2c(c1N(CCN1CCN(c3ccc(F)c(F)c3)CC1)C(=O)c1ccc([N+](=O)[O-])cc1)CCCC2.

What is the InChIKey of N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?

The InChIKey is BDSFNARTZVUXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O3/c1-31-26(22-4-2-3-5-25(22)30-31)34(27(36)19-6-8-20(9-7-19)35(37)38)17-14-32-12-15-33(16-13-32)21-10-11-23(28)24(29)18-21/h6-11,18H,2-5,12-17H2,1H3.

What are the key properties of N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?

N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide has a molecular weight of 524.57 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 139801467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).