tert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline

C26H31FN4O3 — CID 157133400

IUPACtert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline
SMILESCC(C)(C)OC=O.Nc1ccc(Oc2ccncc2-c2ccc(N3CCNCC3)cc2)c(F)c1
InChIInChI=1S/C21H21FN4O.C5H10O2/c22-19-13-16(23)3-6-21(19)27-20-7-8-25-14-18(20)15-1-4-17(5-2-15)26-11-9-24-10-12-26;1-5(2,3)7-4-6/h1-8,13-14,24H,9-12,23H2;4H,1-3H3
InChIKeyAJIJYHGMNPVPQW-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline

tert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline (PubChem CID 157133400) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is tert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline.

Molecular Properties

Compound Nametert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline
PubChem CID157133400
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Nametert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline
SMILESCC(C)(C)OC=O.Nc1ccc(Oc2ccncc2-c2ccc(N3CCNCC3)cc2)c(F)c1
InChIInChI=1S/C21H21FN4O.C5H10O2/c22-19-13-16(23)3-6-21(19)27-20-7-8-25-14-18(20)15-1-4-17(5-2-15)26-11-9-24-10-12-26;1-5(2,3)7-4-6/h1-8,13-14,24H,9-12,23H2;4H,1-3H3
InChIKeyAJIJYHGMNPVPQW-UHFFFAOYSA-N
XLogP4.63
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline 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

1-[4-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]phenyl]piperazine
CID 151198371
3-fluoro-4-[(3-phenyl-4-pyridinyl)oxy]aniline
CID 89231827
tert-butyl formate;4-piperazin-1-ylpyridin-3-amine
CID 174601786
tert-butyl formate;2-methoxy-5-piperazin-1-ylaniline
CID 159836584
tert-butyl formate;4-piperazin-1-ylbenzaldehyde
CID 175192422
tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine
CID 174927711
tert-butyl formate;4-(4-fluorophenyl)-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine
CID 174582941
tert-butyl formate;3-fluoro-4-piperazin-1-ylphenol
CID 174458308
(2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate
CID 174928802
tert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile
CID 158770552
4-[(3-chloro-4-pyridinyl)oxy]-3-fluoroaniline
CID 79840437
tert-butyl formate;6-piperazin-1-yl-1H-indole
CID 175263131

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline?
The IUPAC name of tert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline (CID 157133400) is tert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline.
What is the SMILES notation for tert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline?
The canonical SMILES for tert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline is CC(C)(C)OC=O.Nc1ccc(Oc2ccncc2-c2ccc(N3CCNCC3)cc2)c(F)c1.
What is the InChIKey of tert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline?
The InChIKey is AJIJYHGMNPVPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O.C5H10O2/c22-19-13-16(23)3-6-21(19)27-20-7-8-25-14-18(20)15-1-4-17(5-2-15)26-11-9-24-10-12-26;1-5(2,3)7-4-6/h1-8,13-14,24H,9-12,23H2;4H,1-3H3.
What are the key properties of tert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline?
tert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline has a molecular weight of 466.56 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline is sourced from PubChem (CID 157133400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).