1-[4-[4-[2-(cyclohexylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone

C25H29FN4O4 — CID 44580713

IUPAC1-[4-[4-[2-(cyclohexylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3NC3CCCCC3)CC2)c(F)c1
InChIInChI=1S/C25H29FN4O4/c1-17(31)18-7-10-24(22(26)15-18)28-11-13-29(14-12-28)25(32)21-16-20(30(33)34)8-9-23(21)27-19-5-3-2-4-6-19/h7-10,15-16,19,27H,2-6,11-14H2,1H3
InChIKeyJJMBZHMXOKDPAK-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.64
Rot. Bonds6

About 1-[4-[4-[2-(cyclohexylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone

1-[4-[4-[2-(cyclohexylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone (PubChem CID 44580713) has the molecular formula C25H29FN4O4 and a molecular weight of 468.53 g/mol. Its IUPAC name is 1-[4-[4-[2-(cyclohexylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(cyclohexylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
PubChem CID44580713
Molecular FormulaC25H29FN4O4
Molecular Weight468.53 g/mol
Exact Mass468.22
IUPAC Name1-[4-[4-[2-(cyclohexylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3NC3CCCCC3)CC2)c(F)c1
InChIInChI=1S/C25H29FN4O4/c1-17(31)18-7-10-24(22(26)15-18)28-11-13-29(14-12-28)25(32)21-16-20(30(33)34)8-9-23(21)27-19-5-3-2-4-6-19/h7-10,15-16,19,27H,2-6,11-14H2,1H3
InChIKeyJJMBZHMXOKDPAK-UHFFFAOYSA-N
XLogP4.64
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
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 1-[4-[4-[2-(cyclohexylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-(cyclohexylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone (CID 44580713) is 1-[4-[4-[2-(cyclohexylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(cyclohexylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(cyclohexylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3NC3CCCCC3)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-[2-(cyclohexylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The InChIKey is JJMBZHMXOKDPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4/c1-17(31)18-7-10-24(22(26)15-18)28-11-13-29(14-12-28)25(32)21-16-20(30(33)34)8-9-23(21)27-19-5-3-2-4-6-19/h7-10,15-16,19,27H,2-6,11-14H2,1H3.
What are the key properties of 1-[4-[4-[2-(cyclohexylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
1-[4-[4-[2-(cyclohexylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone has a molecular weight of 468.53 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(cyclohexylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone is sourced from PubChem (CID 44580713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).