tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate

C23H27BrFN3O3 — CID 165119122

IUPACtert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate
SMILESCc1cc(NC(=O)c2ccc(Br)cc2F)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H27BrFN3O3/c1-15-13-17(26-21(29)18-7-5-16(24)14-19(18)25)6-8-20(15)27-9-11-28(12-10-27)22(30)31-23(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,26,29)
InChIKeyISDPVIXXIXRSRM-UHFFFAOYSA-N
MW492.39 g/mol
LogP5.21
Rot. Bonds3

About tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate (PubChem CID 165119122) has the molecular formula C23H27BrFN3O3 and a molecular weight of 492.39 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate
PubChem CID165119122
Molecular FormulaC23H27BrFN3O3
Molecular Weight492.39 g/mol
Exact Mass491.12
IUPAC Nametert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate
SMILESCc1cc(NC(=O)c2ccc(Br)cc2F)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H27BrFN3O3/c1-15-13-17(26-21(29)18-7-5-16(24)14-19(18)25)6-8-20(15)27-9-11-28(12-10-27)22(30)31-23(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,26,29)
InChIKeyISDPVIXXIXRSRM-UHFFFAOYSA-N
XLogP5.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate (CID 165119122) is tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate is Cc1cc(NC(=O)c2ccc(Br)cc2F)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate?
The InChIKey is ISDPVIXXIXRSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrFN3O3/c1-15-13-17(26-21(29)18-7-5-16(24)14-19(18)25)6-8-20(15)27-9-11-28(12-10-27)22(30)31-23(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate has a molecular weight of 492.39 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 165119122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).