7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole

C22H24F3N7O3 — CID 143161171

IUPAC7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole
SMILESCc1cc(C(F)(F)F)cnc1N1CCN(c2cc(N3CCCCC3)c([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C22H24F3N7O3/c1-14-11-15(22(23,24)25)13-26-21(14)31-9-7-30(8-10-31)16-12-17(29-5-3-2-4-6-29)20(32(33)34)19-18(16)27-35-28-19/h11-13H,2-10H2,1H3
InChIKeyYQVIAAQGINPDBL-UHFFFAOYSA-N
MW491.47 g/mol
LogP4.17
Rot. Bonds4

About 7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole

7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole (PubChem CID 143161171) has the molecular formula C22H24F3N7O3 and a molecular weight of 491.47 g/mol. Its IUPAC name is 7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole
PubChem CID143161171
Molecular FormulaC22H24F3N7O3
Molecular Weight491.47 g/mol
Exact Mass491.19
IUPAC Name7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole
SMILESCc1cc(C(F)(F)F)cnc1N1CCN(c2cc(N3CCCCC3)c([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C22H24F3N7O3/c1-14-11-15(22(23,24)25)13-26-21(14)31-9-7-30(8-10-31)16-12-17(29-5-3-2-4-6-29)20(32(33)34)19-18(16)27-35-28-19/h11-13H,2-10H2,1H3
InChIKeyYQVIAAQGINPDBL-UHFFFAOYSA-N
XLogP4.17
TPSA104.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole
CID 2772108
N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3724954
7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 4265216
3-fluoro-2-piperidin-1-yl-5-(trifluoromethyl)pyridine
CID 59514574
N-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 4312895
N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3826521
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane
CID 26448463
3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
CID 3567966
2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
CID 3528975
2-chloro-3-pyrrolidin-1-yl-5-(trifluoromethyl)pyridine
CID 83791487
7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3624411
N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3782877

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole?
The IUPAC name of 7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole (CID 143161171) is 7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole.
What is the SMILES notation for 7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole?
The canonical SMILES for 7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole is Cc1cc(C(F)(F)F)cnc1N1CCN(c2cc(N3CCCCC3)c([N+](=O)[O-])c3nonc23)CC1.
What is the InChIKey of 7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole?
The InChIKey is YQVIAAQGINPDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O3/c1-14-11-15(22(23,24)25)13-26-21(14)31-9-7-30(8-10-31)16-12-17(29-5-3-2-4-6-29)20(32(33)34)19-18(16)27-35-28-19/h11-13H,2-10H2,1H3.
What are the key properties of 7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole?
7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole has a molecular weight of 491.47 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole is sourced from PubChem (CID 143161171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).