tert-butyl 4-[[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;chloride

C47H47ClF6N12O4 — CID 158919057

About tert-butyl 4-[[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;chloride

tert-butyl 4-[[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;chloride (PubChem CID 158919057) has the molecular formula C47H47ClF6N12O4 and a molecular weight of 993.41 g/mol. Its IUPAC name is tert-butyl 4-[[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;chloride.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;chloride
• PubChem CID: 158919057
• Molecular Formula: C47H47ClF6N12O4
• Molecular Weight: 993.41 g/mol
• Exact Mass: 992.34
• IUPAC Name: tert-butyl 4-[[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;chloride
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2nccc(-c3c(-c4cccc(C(F)(F)F)c4)nc4occn34)n2)CC1.FC(F)(F)c1cccc(-c2nc3occn3c2-c2ccnc(NC3CC[NH2+]CC3)n2)c1.[Cl-]
• InChI: InChI=1S/C26H27F3N6O3.C21H19F3N6O.ClH/c1-25(2,3)38-24(36)34-11-8-18(9-12-34)31-22-30-10-7-19(32-22)21-20(33-23-35(21)13-14-37-23)16-5-4-6-17(15-16)26(27,28)29;22-21(23,24)14-3-1-2-13(12-14)17-18(30-10-11-31-20(30)29-17)16-6-9-26-19(28-16)27-15-4-7-25-8-5-15;/h4-7,10,13-15,18H,8-9,11-12H2,1-3H3,(H,30,31,32);1-3,6,9-12,15,25H,4-5,7-8H2,(H,26,27,28);1H
• InChIKey: ZIFRGUJKECVHQI-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 182.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.41
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;chloride?

The IUPAC name of tert-butyl 4-[[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;chloride (CID 158919057) is tert-butyl 4-[[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;chloride.

What is the SMILES notation for tert-butyl 4-[[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;chloride?

The canonical SMILES for tert-butyl 4-[[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;chloride is CC(C)(C)OC(=O)N1CCC(Nc2nccc(-c3c(-c4cccc(C(F)(F)F)c4)nc4occn34)n2)CC1.FC(F)(F)c1cccc(-c2nc3occn3c2-c2ccnc(NC3CC[NH2+]CC3)n2)c1.[Cl-].

What is the InChIKey of tert-butyl 4-[[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;chloride?

The InChIKey is ZIFRGUJKECVHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3.C21H19F3N6O.ClH/c1-25(2,3)38-24(36)34-11-8-18(9-12-34)31-22-30-10-7-19(32-22)21-20(33-23-35(21)13-14-37-23)16-5-4-6-17(15-16)26(27,28)29;22-21(23,24)14-3-1-2-13(12-14)17-18(30-10-11-31-20(30)29-17)16-6-9-26-19(28-16)27-15-4-7-25-8-5-15;/h4-7,10,13-15,18H,8-9,11-12H2,1-3H3,(H,30,31,32);1-3,6,9-12,15,25H,4-5,7-8H2,(H,26,27,28);1H.

What are the key properties of tert-butyl 4-[[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;chloride?

tert-butyl 4-[[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;chloride has a molecular weight of 993.41 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;chloride is sourced from PubChem (CID 158919057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).