tert-butyl N-[[(2R)-4-[6-amino-3-(2-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl]-N-methylcarbamate

C25H32F4N4O3 — CID 170244139

IUPACtert-butyl N-[[(2R)-4-[6-amino-3-(2-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@H]1CN(c2c(N)ccc(Oc3ccccc3F)c2C(F)(F)F)CCN1C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H32F4N4O3/c1-24(2,3)36-23(34)32(5)14-16-15-33(13-12-31(16)4)22-18(30)10-11-20(21(22)25(27,28)29)35-19-9-7-6-8-17(19)26/h6-11,16H,12-15,30H2,1-5H3/t16-/m0/s1
InChIKeyAZYKGXQBKOFSDF-INIZCTEOSA-N
MW512.55 g/mol
LogP5.21
Rot. Bonds5

About tert-butyl N-[[(2R)-4-[6-amino-3-(2-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[(2R)-4-[6-amino-3-(2-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl]-N-methylcarbamate (PubChem CID 170244139) has the molecular formula C25H32F4N4O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-4-[6-amino-3-(2-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R)-4-[6-amino-3-(2-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl]-N-methylcarbamate
PubChem CID170244139
Molecular FormulaC25H32F4N4O3
Molecular Weight512.55 g/mol
Exact Mass512.24
IUPAC Nametert-butyl N-[[(2R)-4-[6-amino-3-(2-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@H]1CN(c2c(N)ccc(Oc3ccccc3F)c2C(F)(F)F)CCN1C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H32F4N4O3/c1-24(2,3)36-23(34)32(5)14-16-15-33(13-12-31(16)4)22-18(30)10-11-20(21(22)25(27,28)29)35-19-9-7-6-8-17(19)26/h6-11,16H,12-15,30H2,1-5H3/t16-/m0/s1
InChIKeyAZYKGXQBKOFSDF-INIZCTEOSA-N
XLogP5.21
TPSA71.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-3-(trifluoromethyl)aniline
CID 167194589
1-(2,2-difluoroethyl)-N-[4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 171362316
tert-butyl N-methyl-N-[[(2R)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate
CID 167194383
tert-butyl (3R,4S)-3-fluoro-4-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N-methyl-2-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 171845195
tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 163381511
N-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 163381516
N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
CID 171362337
tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
CID 167597465
tert-butyl N-[[(3R)-1-[5-amino-1-cyclopropyl-2-(difluoromethyl)benzimidazol-4-yl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 170944985
tert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate
CID 56519300
tert-butyl N-[2-amino-2-(2-fluorophenyl)ethyl]-N-methylcarbamate
CID 116861240
tert-butyl 3-[(3S)-1-[6-amino-2-methyl-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate
CID 167550000

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-4-[6-amino-3-(2-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[(2R)-4-[6-amino-3-(2-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl]-N-methylcarbamate (CID 170244139) is tert-butyl N-[[(2R)-4-[6-amino-3-(2-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[(2R)-4-[6-amino-3-(2-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[(2R)-4-[6-amino-3-(2-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl]-N-methylcarbamate is CN(C[C@H]1CN(c2c(N)ccc(Oc3ccccc3F)c2C(F)(F)F)CCN1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2R)-4-[6-amino-3-(2-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl]-N-methylcarbamate?
The InChIKey is AZYKGXQBKOFSDF-INIZCTEOSA-N. The full InChI is InChI=1S/C25H32F4N4O3/c1-24(2,3)36-23(34)32(5)14-16-15-33(13-12-31(16)4)22-18(30)10-11-20(21(22)25(27,28)29)35-19-9-7-6-8-17(19)26/h6-11,16H,12-15,30H2,1-5H3/t16-/m0/s1.
What are the key properties of tert-butyl N-[[(2R)-4-[6-amino-3-(2-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[(2R)-4-[6-amino-3-(2-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl]-N-methylcarbamate has a molecular weight of 512.55 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R)-4-[6-amino-3-(2-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 170244139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).