tert-butyl 2-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]acetate

C28H37F2N5O3 — CID 86655031

IUPACtert-butyl 2-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]acetate
SMILESCCc1cnc(N2CCC(ON=C3CCN(c4cc(F)c(CC(=O)OC(C)(C)C)cc4F)CC3)CC2)nc1
InChIInChI=1S/C28H37F2N5O3/c1-5-19-17-31-27(32-18-19)35-12-8-22(9-13-35)38-33-21-6-10-34(11-7-21)25-16-23(29)20(14-24(25)30)15-26(36)37-28(2,3)4/h14,16-18,22H,5-13,15H2,1-4H3
InChIKeyYLMTYIUIRZWUQQ-UHFFFAOYSA-N
MW529.63 g/mol
LogP4.84
Rot. Bonds7

About tert-butyl 2-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]acetate

tert-butyl 2-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]acetate (PubChem CID 86655031) has the molecular formula C28H37F2N5O3 and a molecular weight of 529.63 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]acetate
PubChem CID86655031
Molecular FormulaC28H37F2N5O3
Molecular Weight529.63 g/mol
Exact Mass529.29
IUPAC Nametert-butyl 2-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]acetate
SMILESCCc1cnc(N2CCC(ON=C3CCN(c4cc(F)c(CC(=O)OC(C)(C)C)cc4F)CC3)CC2)nc1
InChIInChI=1S/C28H37F2N5O3/c1-5-19-17-31-27(32-18-19)35-12-8-22(9-13-35)38-33-21-6-10-34(11-7-21)25-16-23(29)20(14-24(25)30)15-26(36)37-28(2,3)4/h14,16-18,22H,5-13,15H2,1-4H3
InChIKeyYLMTYIUIRZWUQQ-UHFFFAOYSA-N
XLogP4.84
TPSA80.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]acetate 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

Methyl 2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate
CID 24784682
Methyl 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate
CID 58972780
Ethyl 2,2-difluoro-2-[4-[(5-methylpyrimidin-2-yl)amino]phenyl]acetate
CID 162398554
Ethyl 2,2-difluoro-2-[4-(pyrimidin-2-ylamino)phenyl]acetate
CID 162400453
ethyl 2-[4-[(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)amino]phenyl]acetate
CID 53147276
N2,N4-bis[4-(ethoxycarbonylmethyl)phenyl]-5-trifluoromethyl-2,4-pyrimidinediamine
CID 22061076
2-(ethoxymethyl)-3-[2-(N-ethylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1,2-oxazol-5-one
CID 22349921
4-[4-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorobenzoic acid
CID 58333414
1-[4-[4-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]-3-(1-methylpiperidin-4-yl)propan-2-one
CID 58333447
(6-{4-[6-(4-Fluoro-phenyl)-2-(2-(R)-methyl-pyrrolidin-1-yl)-pyrimidin-4-yl]-3-(R)-methyl-piperazin-1-yl)-5-methyl-pyridin-3-yl)-acetic acid tert-butyl ester
CID 59168306
Tert-butyl 2-[6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetate
CID 66838682
4-[4-[[4-[2-[5-(2-Ethoxy-2-oxoethyl)pyrimidin-4-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid
CID 68282531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]acetate (CID 86655031) is tert-butyl 2-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]acetate is CCc1cnc(N2CCC(ON=C3CCN(c4cc(F)c(CC(=O)OC(C)(C)C)cc4F)CC3)CC2)nc1.
What is the InChIKey of tert-butyl 2-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]acetate?
The InChIKey is YLMTYIUIRZWUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N5O3/c1-5-19-17-31-27(32-18-19)35-12-8-22(9-13-35)38-33-21-6-10-34(11-7-21)25-16-23(29)20(14-24(25)30)15-26(36)37-28(2,3)4/h14,16-18,22H,5-13,15H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]acetate?
tert-butyl 2-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]acetate has a molecular weight of 529.63 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]acetate is sourced from PubChem (CID 86655031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).