N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-(4-fluorophenyl)oxamide

C25H31FN4O3 — CID 2915382

IUPACN-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-(4-fluorophenyl)oxamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H31FN4O3/c1-25(2,3)19-6-4-18(5-7-19)24(33)30-16-14-29(15-17-30)13-12-27-22(31)23(32)28-21-10-8-20(26)9-11-21/h4-11H,12-17H2,1-3H3,(H,27,31)(H,28,32)
InChIKeySXBHEOYJSQYSPX-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.64
Rot. Bonds5

About N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-(4-fluorophenyl)oxamide

N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-(4-fluorophenyl)oxamide (PubChem CID 2915382) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-(4-fluorophenyl)oxamide.

Molecular Properties

Compound NameN-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-(4-fluorophenyl)oxamide
PubChem CID2915382
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC NameN-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-(4-fluorophenyl)oxamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H31FN4O3/c1-25(2,3)19-6-4-18(5-7-19)24(33)30-16-14-29(15-17-30)13-12-27-22(31)23(32)28-21-10-8-20(26)9-11-21/h4-11H,12-17H2,1-3H3,(H,27,31)(H,28,32)
InChIKeySXBHEOYJSQYSPX-UHFFFAOYSA-N
XLogP2.64
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-(4-fluorophenyl)oxamide?
The IUPAC name of N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-(4-fluorophenyl)oxamide (CID 2915382) is N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-(4-fluorophenyl)oxamide.
What is the SMILES notation for N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-(4-fluorophenyl)oxamide?
The canonical SMILES for N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-(4-fluorophenyl)oxamide is CC(C)(C)c1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-(4-fluorophenyl)oxamide?
The InChIKey is SXBHEOYJSQYSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-25(2,3)19-6-4-18(5-7-19)24(33)30-16-14-29(15-17-30)13-12-27-22(31)23(32)28-21-10-8-20(26)9-11-21/h4-11H,12-17H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-(4-fluorophenyl)oxamide?
N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-(4-fluorophenyl)oxamide has a molecular weight of 454.55 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-(4-fluorophenyl)oxamide is sourced from PubChem (CID 2915382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).