[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone

C22H25FN4O3 — CID 7494443

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN4O3/c23-18-5-7-19(8-6-18)24-12-14-26(15-13-24)22(28)17-4-9-20(21(16-17)27(29)30)25-10-2-1-3-11-25/h4-9,16H,1-3,10-15H2
InChIKeyBCBJYTKKYAGYFG-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.69
Rot. Bonds4

About [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone

[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone (PubChem CID 7494443) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
PubChem CID7494443
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN4O3/c23-18-5-7-19(8-6-18)24-12-14-26(15-13-24)22(28)17-4-9-20(21(16-17)27(29)30)25-10-2-1-3-11-25/h4-9,16H,1-3,10-15H2
InChIKeyBCBJYTKKYAGYFG-UHFFFAOYSA-N
XLogP3.69
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
[4-(azepan-1-yl)-3-nitrophenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779380
[4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081443
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572
(4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2914398
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 27828095
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 27231943
1-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10209739
[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023526

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone (CID 7494443) is [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone is O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
The InChIKey is BCBJYTKKYAGYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c23-18-5-7-19(8-6-18)24-12-14-26(15-13-24)22(28)17-4-9-20(21(16-17)27(29)30)25-10-2-1-3-11-25/h4-9,16H,1-3,10-15H2.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone has a molecular weight of 412.47 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 7494443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).