tert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate

C23H32F3N3O4 — CID 153489957

IUPACtert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILES[2H]C1([2H])N(C)C([2H])([2H])C([2H])([2H])N(c2ccc(C(=O)OC(C)(C)C)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)C1([2H])[2H]
InChIInChI=1S/C23H32F3N3O4/c1-22(2,3)33-20(30)18-6-5-17(28-11-9-27(4)10-12-28)15-19(18)29(21(31)23(24,25)26)16-7-13-32-14-8-16/h5-6,15-16H,7-14H2,1-4H3/i9D2,10D2,11D2,12D2
InChIKeyVIQYAFNMWMBICL-PMCMNDOISA-N
MW479.57 g/mol
LogP3.47
Rot. Bonds4

About tert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate

tert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 153489957) has the molecular formula C23H32F3N3O4 and a molecular weight of 479.57 g/mol. Its IUPAC name is tert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID153489957
Molecular FormulaC23H32F3N3O4
Molecular Weight479.57 g/mol
Exact Mass479.28
IUPAC Nametert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILES[2H]C1([2H])N(C)C([2H])([2H])C([2H])([2H])N(c2ccc(C(=O)OC(C)(C)C)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)C1([2H])[2H]
InChIInChI=1S/C23H32F3N3O4/c1-22(2,3)33-20(30)18-6-5-17(28-11-9-27(4)10-12-28)15-19(18)29(21(31)23(24,25)26)16-7-13-32-14-8-16/h5-6,15-16H,7-14H2,1-4H3/i9D2,10D2,11D2,12D2
InChIKeyVIQYAFNMWMBICL-PMCMNDOISA-N
XLogP3.47
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate 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

4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid
CID 123226146
tert-butyl 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 87130309
4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoyl chloride
CID 153489978
tert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate
CID 174754040
tert-butyl 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoate
CID 167435805
(2,2,2-trifluoroacetyl) 4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 140667746
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate
CID 86659258
4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 87536518
tert-butyl 5-[(3-chloro-5-fluorophenyl)methoxy]-3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]indazole-1-carboxylate
CID 87229467
N-[2-amino-5-[(3,5-difluorophenyl)methyl]benzenecarboximidoyl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 163482863
3-tert-butyl-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoic acid
CID 151927976
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 147759036

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of tert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate (CID 153489957) is tert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for tert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate is [2H]C1([2H])N(C)C([2H])([2H])C([2H])([2H])N(c2ccc(C(=O)OC(C)(C)C)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)C1([2H])[2H].
What is the InChIKey of tert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is VIQYAFNMWMBICL-PMCMNDOISA-N. The full InChI is InChI=1S/C23H32F3N3O4/c1-22(2,3)33-20(30)18-6-5-17(28-11-9-27(4)10-12-28)15-19(18)29(21(31)23(24,25)26)16-7-13-32-14-8-16/h5-6,15-16H,7-14H2,1-4H3/i9D2,10D2,11D2,12D2.
What are the key properties of tert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
tert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 479.57 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 153489957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).