tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate

C23H28FN3O3 — CID 122546539

IUPACtert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(NC(=O)c3ccccc3F)cc2)CC1
InChIInChI=1S/C23H28FN3O3/c1-23(2,3)30-22(29)27-14-12-26(13-15-27)16-17-8-10-18(11-9-17)25-21(28)19-6-4-5-7-20(19)24/h4-11H,12-16H2,1-3H3,(H,25,28)
InChIKeyVCLXXMQBUGMLMV-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.13
Rot. Bonds4

About tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 122546539) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID122546539
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Nametert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(NC(=O)c3ccccc3F)cc2)CC1
InChIInChI=1S/C23H28FN3O3/c1-23(2,3)30-22(29)27-14-12-26(13-15-27)16-17-8-10-18(11-9-17)25-21(28)19-6-4-5-7-20(19)24/h4-11H,12-16H2,1-3H3,(H,25,28)
InChIKeyVCLXXMQBUGMLMV-UHFFFAOYSA-N
XLogP4.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]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

Related Compounds

tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl N-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 54015016
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate
CID 55991289
tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate
CID 52579913
tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 34197926
tert-butyl 4-[[3-[(4-fluorobenzoyl)amino]phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 177335680
2-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850234
tert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 53397861
ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
CID 71661502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate (CID 122546539) is tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(NC(=O)c3ccccc3F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is VCLXXMQBUGMLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-23(2,3)30-22(29)27-14-12-26(13-15-27)16-17-8-10-18(11-9-17)25-21(28)19-6-4-5-7-20(19)24/h4-11H,12-16H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 413.49 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122546539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).