N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide

C32H33FN6O3 — CID 139801472

IUPACN-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(CCN1CCN(c2ccc(F)cc2)CC1)c1nn(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C32H33FN6O3/c33-25-12-16-26(17-13-25)36-21-18-35(19-22-36)20-23-37(32(40)24-10-14-28(15-11-24)39(41)42)31-29-8-4-5-9-30(29)38(34-31)27-6-2-1-3-7-27/h1-3,6-7,10-17H,4-5,8-9,18-23H2
InChIKeyJNSKJUQHMGTPCV-UHFFFAOYSA-N
MW568.65 g/mol
LogP5.27
Rot. Bonds8

About N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide (PubChem CID 139801472) has the molecular formula C32H33FN6O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
PubChem CID139801472
Molecular FormulaC32H33FN6O3
Molecular Weight568.65 g/mol
Exact Mass568.26
IUPAC NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(CCN1CCN(c2ccc(F)cc2)CC1)c1nn(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C32H33FN6O3/c33-25-12-16-26(17-13-25)36-21-18-35(19-22-36)20-23-37(32(40)24-10-14-28(15-11-24)39(41)42)31-29-8-4-5-9-30(29)38(34-31)27-6-2-1-3-7-27/h1-3,6-7,10-17H,4-5,8-9,18-23H2
InChIKeyJNSKJUQHMGTPCV-UHFFFAOYSA-N
XLogP5.27
TPSA87.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US12409171, Name RG-0013995
CID 164626043
US12409171, Name RG-0009505
CID 155424236
US12409171, Name RG-0013978
CID 155424424
US12409171, Name RG-0013844
CID 164940379
US12409171, Name RG-0009516
CID 164940411
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CID 4304449
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N-{[3-Ethyl-1-(4-fluorophenyl)-5-[4-(propan-2-YL)piperazin-1-YL]-1H-pyrazol-4-YL]methyl}-N-(2-methylpropyl)-4-nitrobenzamide
CID 46080628
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-nitro-N-propylbenzamide
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CID 46080715
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-3-nitrobenzamide
CID 46170572
[3-[4-[4,4-Bis(4-fluorophenyl)butyl]piperazin-1-yl]indazol-1-yl]-phenylmethanone
CID 14823441

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide (CID 139801472) is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide is O=C(c1ccc([N+](=O)[O-])cc1)N(CCN1CCN(c2ccc(F)cc2)CC1)c1nn(-c2ccccc2)c2c1CCCC2.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
The InChIKey is JNSKJUQHMGTPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O3/c33-25-12-16-26(17-13-25)36-21-18-35(19-22-36)20-23-37(32(40)24-10-14-28(15-11-24)39(41)42)31-29-8-4-5-9-30(29)38(34-31)27-6-2-1-3-7-27/h1-3,6-7,10-17H,4-5,8-9,18-23H2.
What are the key properties of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide has a molecular weight of 568.65 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide is sourced from PubChem (CID 139801472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).