tert-butyl 2-[2-[(3R,5R)-3-hydroxy-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate

C28H36F3N7O3 — CID 168827275

IUPACtert-butyl 2-[2-[(3R,5R)-3-hydroxy-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate
SMILESCn1c(N2C[C@H](O)C[C@@H](Nc3ncc(C(F)(F)F)cn3)C2)nc2cc(C3CCCCN3C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C28H36F3N7O3/c1-27(2,3)41-26(40)38-10-6-5-7-22(38)17-8-9-23-21(11-17)35-25(36(23)4)37-15-19(12-20(39)16-37)34-24-32-13-18(14-33-24)28(29,30)31/h8-9,11,13-14,19-20,22,39H,5-7,10,12,15-16H2,1-4H3,(H,32,33,34)/t19-,20-,22?/m1/s1
InChIKeyBKEXOSNRXCFWBK-JLMWTWJWSA-N
MW575.64 g/mol
LogP4.90
Rot. Bonds4

About tert-butyl 2-[2-[(3R,5R)-3-hydroxy-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate

tert-butyl 2-[2-[(3R,5R)-3-hydroxy-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate (PubChem CID 168827275) has the molecular formula C28H36F3N7O3 and a molecular weight of 575.64 g/mol. Its IUPAC name is tert-butyl 2-[2-[(3R,5R)-3-hydroxy-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(3R,5R)-3-hydroxy-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate
PubChem CID168827275
Molecular FormulaC28H36F3N7O3
Molecular Weight575.64 g/mol
Exact Mass575.28
IUPAC Nametert-butyl 2-[2-[(3R,5R)-3-hydroxy-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate
SMILESCn1c(N2C[C@H](O)C[C@@H](Nc3ncc(C(F)(F)F)cn3)C2)nc2cc(C3CCCCN3C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C28H36F3N7O3/c1-27(2,3)41-26(40)38-10-6-5-7-22(38)17-8-9-23-21(11-17)35-25(36(23)4)37-15-19(12-20(39)16-37)34-24-32-13-18(14-33-24)28(29,30)31/h8-9,11,13-14,19-20,22,39H,5-7,10,12,15-16H2,1-4H3,(H,32,33,34)/t19-,20-,22?/m1/s1
InChIKeyBKEXOSNRXCFWBK-JLMWTWJWSA-N
XLogP4.90
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.64
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[2-[(3R,5R)-3-hydroxy-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

US10766884, Example A02
CID 146219782
9-(tetrahydro-2H-pyran-4-yl)-2-(5-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)-7H-purin-8(9H)-one
CID 46880120
9-(tetrahydro-2H-pyran-4-yl)-2-(6-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)-7H-purin-8(9H)-one
CID 46880121
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 86268389
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone
CID 118700794
6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine
CID 122667350
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-2-ol
CID 124114314
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxypropan-1-one
CID 124114544
US10766884, Example F17
CID 146219781
US10766884, Example F18
CID 146219783
US10766884, Example A77
CID 146219845
US10766884, Example F23
CID 146219847

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(3R,5R)-3-hydroxy-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(3R,5R)-3-hydroxy-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate (CID 168827275) is tert-butyl 2-[2-[(3R,5R)-3-hydroxy-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(3R,5R)-3-hydroxy-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(3R,5R)-3-hydroxy-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate is Cn1c(N2C[C@H](O)C[C@@H](Nc3ncc(C(F)(F)F)cn3)C2)nc2cc(C3CCCCN3C(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl 2-[2-[(3R,5R)-3-hydroxy-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate?
The InChIKey is BKEXOSNRXCFWBK-JLMWTWJWSA-N. The full InChI is InChI=1S/C28H36F3N7O3/c1-27(2,3)41-26(40)38-10-6-5-7-22(38)17-8-9-23-21(11-17)35-25(36(23)4)37-15-19(12-20(39)16-37)34-24-32-13-18(14-33-24)28(29,30)31/h8-9,11,13-14,19-20,22,39H,5-7,10,12,15-16H2,1-4H3,(H,32,33,34)/t19-,20-,22?/m1/s1.
What are the key properties of tert-butyl 2-[2-[(3R,5R)-3-hydroxy-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate?
tert-butyl 2-[2-[(3R,5R)-3-hydroxy-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate has a molecular weight of 575.64 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(3R,5R)-3-hydroxy-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 168827275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).