methyl 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate

C27H33F3N4O4 — CID 59054451

About methyl 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate

methyl 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate (PubChem CID 59054451) has the molecular formula C27H33F3N4O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is methyl 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate
• PubChem CID: 59054451
• Molecular Formula: C27H33F3N4O4
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.25
• IUPAC Name: methyl 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate
• SMILES: COC(=O)c1cnc(N2C3CCC2CC(OCc2c([C@H]4CCCC[C@@H]4C(F)(F)F)noc2C2CC2)C3)cn1
• InChI: InChI=1S/C27H33F3N4O4/c1-36-26(35)22-12-32-23(13-31-22)34-16-8-9-17(34)11-18(10-16)37-14-20-24(33-38-25(20)15-6-7-15)19-4-2-3-5-21(19)27(28,29)30/h12-13,15-19,21H,2-11,14H2,1H3/t16?,17?,18?,19-,21-/m0/s1
• InChIKey: RHKUGCBIKHMIKS-HHVWMZHCSA-N
• XLogP: 5.68
• TPSA: 90.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate?

The IUPAC name of methyl 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate (CID 59054451) is methyl 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate.

What is the SMILES notation for methyl 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate?

The canonical SMILES for methyl 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2C3CCC2CC(OCc2c([C@H]4CCCC[C@@H]4C(F)(F)F)noc2C2CC2)C3)cn1.

What is the InChIKey of methyl 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate?

The InChIKey is RHKUGCBIKHMIKS-HHVWMZHCSA-N. The full InChI is InChI=1S/C27H33F3N4O4/c1-36-26(35)22-12-32-23(13-31-22)34-16-8-9-17(34)11-18(10-16)37-14-20-24(33-38-25(20)15-6-7-15)19-4-2-3-5-21(19)27(28,29)30/h12-13,15-19,21H,2-11,14H2,1H3/t16?,17?,18?,19-,21-/m0/s1.

What are the key properties of methyl 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate?

methyl 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate has a molecular weight of 534.58 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 59054451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).