N-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

C29H31FN8O3 — CID 127050784

IUPACN-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1ccc(NCCCCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c2nonc12
InChIInChI=1S/C29H31FN8O3/c30-21-9-7-20(8-10-21)19-37-25-6-2-1-5-23(25)33-29(37)32-22-13-17-36(18-14-22)16-4-3-15-31-24-11-12-26(38(39)40)28-27(24)34-41-35-28/h1-2,5-12,22,31H,3-4,13-19H2,(H,32,33)
InChIKeyRUHGWVMBVBUOMQ-UHFFFAOYSA-N
MW558.62 g/mol
LogP5.44
Rot. Bonds11

About N-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

N-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 127050784) has the molecular formula C29H31FN8O3 and a molecular weight of 558.62 g/mol. Its IUPAC name is N-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID127050784
Molecular FormulaC29H31FN8O3
Molecular Weight558.62 g/mol
Exact Mass558.25
IUPAC NameN-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1ccc(NCCCCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c2nonc12
InChIInChI=1S/C29H31FN8O3/c30-21-9-7-20(8-10-21)19-37-25-6-2-1-5-23(25)33-29(37)32-22-13-17-36(18-14-22)16-4-3-15-31-24-11-12-26(38(39)40)28-27(24)34-41-35-28/h1-2,5-12,22,31H,3-4,13-19H2,(H,32,33)
InChIKeyRUHGWVMBVBUOMQ-UHFFFAOYSA-N
XLogP5.44
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze N-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine with MolForge

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Related Compounds

Tecastemizole
CID 123618
N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine
CID 1043331
1-(2,6-Difluorobenzyl)-2-(2,6-difluorophenyl)-4-nitrobenzimidazole
CID 492670
4-(1-(Phenylmethyl)-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-amine
CID 561320
N-[(1-benzyl-1H-benzimidazol-2-yl)methyl]-1,2-dimethyl-1H-benzimidazol-5-amine
CID 659505
Flunitazene
CID 156588967
N6-[(4-Nitro)-phenyl]-9-benzyl-2-phenyladenine
CID 25104891
1,3-dibenzyl-2-methyl-6-nitro-1H-3,1-benzimidazol-3-ium chloride
CID 2841408
4-[1-(4-Fluoro-benzyl)-1H-benzoimidazol-2-yl]-furazan-3-ylamine
CID 573353
4-[1-[(2-Fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
CID 753157
4-[1-(3-fluorobenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
CID 777775
1-(2-benzyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl)-3-cyclohexylurea
CID 2956825

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 127050784) is N-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is O=[N+]([O-])c1ccc(NCCCCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c2nonc12.
What is the InChIKey of N-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is RUHGWVMBVBUOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O3/c30-21-9-7-20(8-10-21)19-37-25-6-2-1-5-23(25)33-29(37)32-22-13-17-36(18-14-22)16-4-3-15-31-24-11-12-26(38(39)40)28-27(24)34-41-35-28/h1-2,5-12,22,31H,3-4,13-19H2,(H,32,33).
What are the key properties of N-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 558.62 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 127050784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).