methyl 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylate

C27H27F3N4O5 — CID 118407647

About methyl 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylate

methyl 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylate (PubChem CID 118407647) has the molecular formula C27H27F3N4O5 and a molecular weight of 544.53 g/mol. Its IUPAC name is methyl 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylate
• PubChem CID: 118407647
• Molecular Formula: C27H27F3N4O5
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.19
• IUPAC Name: methyl 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylate
• SMILES: COC(=O)c1cnc(N2[C@@H]3CC[C@H]2CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)C3)nc1
• InChI: InChI=1S/C27H27F3N4O5/c1-36-25(35)16-12-31-26(32-13-16)34-17-8-9-18(34)11-19(10-17)37-14-21-23(33-39-24(21)15-6-7-15)20-4-2-3-5-22(20)38-27(28,29)30/h2-5,12-13,15,17-19H,6-11,14H2,1H3/t17-,18+,19?
• InChIKey: AKQNSBSEBIIMDC-DFNIBXOVSA-N
• XLogP: 5.41
• TPSA: 99.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylate (CID 118407647) is methyl 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylate is COC(=O)c1cnc(N2[C@@H]3CC[C@H]2CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)C3)nc1.

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

The InChIKey is AKQNSBSEBIIMDC-DFNIBXOVSA-N. The full InChI is InChI=1S/C27H27F3N4O5/c1-36-25(35)16-12-31-26(32-13-16)34-17-8-9-18(34)11-19(10-17)37-14-21-23(33-39-24(21)15-6-7-15)20-4-2-3-5-22(20)38-27(28,29)30/h2-5,12-13,15,17-19H,6-11,14H2,1H3/t17-,18+,19?.

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

methyl 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylate has a molecular weight of 544.53 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 118407647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).