[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-phenylmethanone

C22H25FN4O3 — CID 2877723

IUPAC[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H25FN4O3/c23-18-15-21(27(29)30)20(16-19(18)24-9-5-2-6-10-24)25-11-13-26(14-12-25)22(28)17-7-3-1-4-8-17/h1,3-4,7-8,15-16H,2,5-6,9-14H2
InChIKeyTUKUCHCWWBHQIN-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.69
Rot. Bonds4

About [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-phenylmethanone

[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-phenylmethanone (PubChem CID 2877723) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-phenylmethanone
PubChem CID2877723
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H25FN4O3/c23-18-15-21(27(29)30)20(16-19(18)24-9-5-2-6-10-24)25-11-13-26(14-12-25)22(28)17-7-3-1-4-8-17/h1,3-4,7-8,15-16H,2,5-6,9-14H2
InChIKeyTUKUCHCWWBHQIN-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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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-phenylmethanone (CID 2877723) is [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-phenylmethanone?
The InChIKey is TUKUCHCWWBHQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c23-18-15-21(27(29)30)20(16-19(18)24-9-5-2-6-10-24)25-11-13-26(14-12-25)22(28)17-7-3-1-4-8-17/h1,3-4,7-8,15-16H,2,5-6,9-14H2.
What are the key properties of [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-phenylmethanone?
[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-phenylmethanone 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-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 2877723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).