5-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one

C20H20FN5O4 — CID 2975470

IUPAC5-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4cccc(F)c4)CC3)cc21
InChIInChI=1S/C20H20FN5O4/c1-22-15-11-17(18(26(29)30)12-16(15)23(2)20(22)28)24-6-8-25(9-7-24)19(27)13-4-3-5-14(21)10-13/h3-5,10-12H,6-9H2,1-2H3
InChIKeyPZSYEDMLXIIDSK-UHFFFAOYSA-N
MW413.41 g/mol
LogP1.89
Rot. Bonds3

About 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one

5-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one (PubChem CID 2975470) has the molecular formula C20H20FN5O4 and a molecular weight of 413.41 g/mol. Its IUPAC name is 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
PubChem CID2975470
Molecular FormulaC20H20FN5O4
Molecular Weight413.41 g/mol
Exact Mass413.15
IUPAC Name5-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4cccc(F)c4)CC3)cc21
InChIInChI=1S/C20H20FN5O4/c1-22-15-11-17(18(26(29)30)12-16(15)23(2)20(22)28)24-6-8-25(9-7-24)19(27)13-4-3-5-14(21)10-13/h3-5,10-12H,6-9H2,1-2H3
InChIKeyPZSYEDMLXIIDSK-UHFFFAOYSA-N
XLogP1.89
TPSA93.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 545025
[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 2916485
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 3721186
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 27828095
(4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2914398
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478607
1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone
CID 52855654
(3-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3434822
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The IUPAC name of 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one (CID 2975470) is 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The canonical SMILES for 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one is Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4cccc(F)c4)CC3)cc21.
What is the InChIKey of 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The InChIKey is PZSYEDMLXIIDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4/c1-22-15-11-17(18(26(29)30)12-16(15)23(2)20(22)28)24-6-8-25(9-7-24)19(27)13-4-3-5-14(21)10-13/h3-5,10-12H,6-9H2,1-2H3.
What are the key properties of 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
5-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one has a molecular weight of 413.41 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one is sourced from PubChem (CID 2975470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).