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

C29H35FN6O3 — CID 139801385

IUPACN-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
SMILESCn1nc2c(c1N(CCCCN1CCN(c3ccc(F)cc3)CC1)C(=O)c1ccc([N+](=O)[O-])cc1)CCCC2
InChIInChI=1S/C29H35FN6O3/c1-32-28(26-6-2-3-7-27(26)31-32)35(29(37)22-8-12-25(13-9-22)36(38)39)17-5-4-16-33-18-20-34(21-19-33)24-14-10-23(30)11-15-24/h8-15H,2-7,16-21H2,1H3
InChIKeyVIIDFSJKECGCJL-UHFFFAOYSA-N
MW534.64 g/mol
LogP4.60
Rot. Bonds9

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

N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide (PubChem CID 139801385) has the molecular formula C29H35FN6O3 and a molecular weight of 534.64 g/mol. Its IUPAC name is N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
PubChem CID139801385
Molecular FormulaC29H35FN6O3
Molecular Weight534.64 g/mol
Exact Mass534.28
IUPAC NameN-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
SMILESCn1nc2c(c1N(CCCCN1CCN(c3ccc(F)cc3)CC1)C(=O)c1ccc([N+](=O)[O-])cc1)CCCC2
InChIInChI=1S/C29H35FN6O3/c1-32-28(26-6-2-3-7-27(26)31-32)35(29(37)22-8-12-25(13-9-22)36(38)39)17-5-4-16-33-18-20-34(21-19-33)24-14-10-23(30)11-15-24/h8-15H,2-7,16-21H2,1H3
InChIKeyVIIDFSJKECGCJL-UHFFFAOYSA-N
XLogP4.60
TPSA87.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?
The IUPAC name of N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide (CID 139801385) is N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide.
What is the SMILES notation for N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?
The canonical SMILES for N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide is Cn1nc2c(c1N(CCCCN1CCN(c3ccc(F)cc3)CC1)C(=O)c1ccc([N+](=O)[O-])cc1)CCCC2.
What is the InChIKey of N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?
The InChIKey is VIIDFSJKECGCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O3/c1-32-28(26-6-2-3-7-27(26)31-32)35(29(37)22-8-12-25(13-9-22)36(38)39)17-5-4-16-33-18-20-34(21-19-33)24-14-10-23(30)11-15-24/h8-15H,2-7,16-21H2,1H3.
What are the key properties of N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?
N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide has a molecular weight of 534.64 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 139801385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).