1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one

C25H30FN5O4 — CID 2885266

IUPAC1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)CC2)c(F)c1
InChIInChI=1S/C25H30FN5O4/c1-3-24(32)18-4-6-23(21(26)16-18)29-12-14-30(15-13-29)25(33)20-17-19(31(34)35)5-7-22(20)28-10-8-27(2)9-11-28/h4-7,16-17H,3,8-15H2,1-2H3
InChIKeyAWKVHISJBMJMNQ-UHFFFAOYSA-N
MW483.54 g/mol
LogP3.04
Rot. Bonds6

About 1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one

1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one (PubChem CID 2885266) has the molecular formula C25H30FN5O4 and a molecular weight of 483.54 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one
PubChem CID2885266
Molecular FormulaC25H30FN5O4
Molecular Weight483.54 g/mol
Exact Mass483.23
IUPAC Name1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)CC2)c(F)c1
InChIInChI=1S/C25H30FN5O4/c1-3-24(32)18-4-6-23(21(26)16-18)29-12-14-30(15-13-29)25(33)20-17-19(31(34)35)5-7-22(20)28-10-8-27(2)9-11-28/h4-7,16-17H,3,8-15H2,1-2H3
InChIKeyAWKVHISJBMJMNQ-UHFFFAOYSA-N
XLogP3.04
TPSA90.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate
CID 59793616
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
1-[3-fluoro-4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]propan-1-one
CID 609748
1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 59793571
1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one
CID 1282871
(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 10807301
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790
1-[3-fluoro-4-[4-[2-(2-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11259908
1-[4-(2-fluoro-4-propanoylphenyl)piperazin-1-yl]butan-1-one
CID 673155
2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one
CID 174497103
1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one
CID 2948360

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one?
The IUPAC name of 1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one (CID 2885266) is 1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one?
The canonical SMILES for 1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one is CCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one?
The InChIKey is AWKVHISJBMJMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O4/c1-3-24(32)18-4-6-23(21(26)16-18)29-12-14-30(15-13-29)25(33)20-17-19(31(34)35)5-7-22(20)28-10-8-27(2)9-11-28/h4-7,16-17H,3,8-15H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one?
1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one has a molecular weight of 483.54 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one is sourced from PubChem (CID 2885266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).