tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate

C42H54F2N8O7 — CID 121249117

IUPACtert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C(F)C1.CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CC6CCC(C5)O6)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C32H36FN7O4.C10H18FNO3/c1-32(2,3)44-31(41)39-13-12-28(26(33)18-39)43-27-11-4-20(14-21(27)15-34)29-35-19-36-30(38-29)37-22-5-7-23(8-6-22)40-16-24-9-10-25(17-40)42-24;1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h4-8,11,14,19,24-26,28H,9-10,12-13,16-18H2,1-3H3,(H,35,36,37,38);7-8,13H,4-6H2,1-3H3/t24?,25?,26-,28+;/m1./s1
InChIKeyKRHCMJIWNPUMFU-MSJNYXNJSA-N
MW820.94 g/mol
LogP6.57
Rot. Bonds6

About tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate

tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate (PubChem CID 121249117) has the molecular formula C42H54F2N8O7 and a molecular weight of 820.94 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate
PubChem CID121249117
Molecular FormulaC42H54F2N8O7
Molecular Weight820.94 g/mol
Exact Mass820.41
IUPAC Nametert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C(F)C1.CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CC6CCC(C5)O6)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C32H36FN7O4.C10H18FNO3/c1-32(2,3)44-31(41)39-13-12-28(26(33)18-39)43-27-11-4-20(14-21(27)15-34)29-35-19-36-30(38-29)37-22-5-7-23(8-6-22)40-16-24-9-10-25(17-40)42-24;1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h4-8,11,14,19,24-26,28H,9-10,12-13,16-18H2,1-3H3,(H,35,36,37,38);7-8,13H,4-6H2,1-3H3/t24?,25?,26-,28+;/m1./s1
InChIKeyKRHCMJIWNPUMFU-MSJNYXNJSA-N
XLogP6.57
TPSA175.50 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.94
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 121247061
tert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 118981314
2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 139353661
2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 139353667
tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 138514452
(2S)-4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide
CID 145052657
tert-butyl 4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-5-fluoro-3,3-dimethylpiperidine-1-carboxylate
CID 118979782
tert-butyl (4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-5-fluoro-3,3-dimethylpiperidine-1-carboxylate
CID 118980411
2-[3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 139353747
2-[(3S,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979100
2-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979314
5-[4-[4-[2-[amino(hydroxy)methyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
CID 139353578

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate (CID 121249117) is tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)C(F)C1.CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CC6CCC(C5)O6)cc4)n3)cc2C#N)[C@H](F)C1.
What is the InChIKey of tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate?
The InChIKey is KRHCMJIWNPUMFU-MSJNYXNJSA-N. The full InChI is InChI=1S/C32H36FN7O4.C10H18FNO3/c1-32(2,3)44-31(41)39-13-12-28(26(33)18-39)43-27-11-4-20(14-21(27)15-34)29-35-19-36-30(38-29)37-22-5-7-23(8-6-22)40-16-24-9-10-25(17-40)42-24;1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h4-8,11,14,19,24-26,28H,9-10,12-13,16-18H2,1-3H3,(H,35,36,37,38);7-8,13H,4-6H2,1-3H3/t24?,25?,26-,28+;/m1./s1.
What are the key properties of tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate has a molecular weight of 820.94 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 121249117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).