(4-fluorophenyl)-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]methanone

C20H20FN5O3 — CID 4891630

IUPAC(4-fluorophenyl)-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]methanone
SMILESCn1c(CN2CCN(C(=O)c3ccc(F)cc3)CC2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H20FN5O3/c1-23-18-7-6-16(26(28)29)12-17(18)22-19(23)13-24-8-10-25(11-9-24)20(27)14-2-4-15(21)5-3-14/h2-7,12H,8-11,13H2,1H3
InChIKeyUAWBPVITKOTZSA-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.58
Rot. Bonds4

About (4-fluorophenyl)-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]methanone

(4-fluorophenyl)-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]methanone (PubChem CID 4891630) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]methanone
PubChem CID4891630
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name(4-fluorophenyl)-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]methanone
SMILESCn1c(CN2CCN(C(=O)c3ccc(F)cc3)CC2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H20FN5O3/c1-23-18-7-6-16(26(28)29)12-17(18)22-19(23)13-24-8-10-25(11-9-24)20(27)14-2-4-15(21)5-3-14/h2-7,12H,8-11,13H2,1H3
InChIKeyUAWBPVITKOTZSA-UHFFFAOYSA-N
XLogP2.58
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-fluorophenyl)-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]methanone (CID 4891630) is (4-fluorophenyl)-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]methanone is Cn1c(CN2CCN(C(=O)c3ccc(F)cc3)CC2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (4-fluorophenyl)-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is UAWBPVITKOTZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-23-18-7-6-16(26(28)29)12-17(18)22-19(23)13-24-8-10-25(11-9-24)20(27)14-2-4-15(21)5-3-14/h2-7,12H,8-11,13H2,1H3.
What are the key properties of (4-fluorophenyl)-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]methanone?
(4-fluorophenyl)-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 397.41 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 4891630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).