3-[2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;methyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate;3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(2-oxo-2-piperidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2-pyridin-3-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one

C124H109F18N13O27S — CID 159549793

About 3-[2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;methyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate;3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(2-oxo-2-piperidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2-pyridin-3-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one

3-[2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;methyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate;3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(2-oxo-2-piperidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2-pyridin-3-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one (PubChem CID 159549793) has the molecular formula C124H109F18N13O27S and a molecular weight of 2587.33 g/mol. Its IUPAC name is 3-[2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;methyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate;3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(2-oxo-2-piperidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2-pyridin-3-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;methyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate;3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(2-oxo-2-piperidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2-pyridin-3-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
• PubChem CID: 159549793
• Molecular Formula: C124H109F18N13O27S
• Molecular Weight: 2587.33 g/mol
• Exact Mass: 2585.70
• IUPAC Name: 3-[2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;methyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate;3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(2-oxo-2-piperidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2-pyridin-3-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
• SMILES: COC(=O)N1CCC[C@@H]1Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21.CS(=O)(=O)N1CCC[C@@H]1Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21.C[C@@]1(O)CCN(C(=O)Cn2c(=O)oc3ccc(-c4ccc(OC(F)(F)F)cc4)cc32)C1.C[C@]1(O)CCN(C(=O)Cn2c(=O)oc3ccc(-c4ccc(OC(F)(F)F)cc4)cc32)C1.O=C(Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21)N1CCCCC1.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1CCc1cccnc1
• InChI: InChI=1S/3C21H19F3N2O5.C21H15F3N2O3.C20H18F3N3O4.C20H19F3N2O5S/c2*1-20(29)8-9-25(12-20)18(27)11-26-16-10-14(4-7-17(16)30-19(26)28)13-2-5-15(6-3-13)31-21(22,23)24;1-29-19(27)25-10-2-3-15(25)12-26-17-11-14(6-9-18(17)30-20(26)28)13-4-7-16(8-5-13)31-21(22,23)24;22-21(23,24)29-17-6-3-15(4-7-17)16-5-8-19-18(12-16)26(20(27)28-19)11-9-14-2-1-10-25-13-14;21-20(22,23)30-14-6-4-13(5-7-14)15-8-9-16-18(24-15)26(19(28)29-16)12-17(27)25-10-2-1-3-11-25;1-31(27,28)25-10-2-3-15(25)12-24-17-11-14(6-9-18(17)29-19(24)26)13-4-7-16(8-5-13)30-20(21,22)23/h2*2-7,10,29H,8-9,11-12H2,1H3;4-9,11,15H,2-3,10,12H2,1H3;1-8,10,12-13H,9,11H2;4-9H,1-3,10-12H2;4-9,11,15H,2-3,10,12H2,1H3/t2*20-;15-;;;15-/m101..1/s1
• InChIKey: MFFZFSGFPYUHMY-WEMZUUCSSA-N
• XLogP: 22.63
• TPSA: 460.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 26
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2587.33
LogP ≤ 5	22.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;methyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate;3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(2-oxo-2-piperidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2-pyridin-3-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;methyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate;3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(2-oxo-2-piperidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2-pyridin-3-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one (CID 159549793) is 3-[2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;methyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate;3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(2-oxo-2-piperidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2-pyridin-3-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;methyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate;3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(2-oxo-2-piperidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2-pyridin-3-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;methyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate;3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(2-oxo-2-piperidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2-pyridin-3-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one is COC(=O)N1CCC[C@@H]1Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21.CS(=O)(=O)N1CCC[C@@H]1Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21.C[C@@]1(O)CCN(C(=O)Cn2c(=O)oc3ccc(-c4ccc(OC(F)(F)F)cc4)cc32)C1.C[C@]1(O)CCN(C(=O)Cn2c(=O)oc3ccc(-c4ccc(OC(F)(F)F)cc4)cc32)C1.O=C(Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21)N1CCCCC1.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1CCc1cccnc1.

What is the InChIKey of 3-[2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;methyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate;3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(2-oxo-2-piperidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2-pyridin-3-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?

The InChIKey is MFFZFSGFPYUHMY-WEMZUUCSSA-N. The full InChI is InChI=1S/3C21H19F3N2O5.C21H15F3N2O3.C20H18F3N3O4.C20H19F3N2O5S/c2*1-20(29)8-9-25(12-20)18(27)11-26-16-10-14(4-7-17(16)30-19(26)28)13-2-5-15(6-3-13)31-21(22,23)24;1-29-19(27)25-10-2-3-15(25)12-26-17-11-14(6-9-18(17)30-20(26)28)13-4-7-16(8-5-13)31-21(22,23)24;22-21(23,24)29-17-6-3-15(4-7-17)16-5-8-19-18(12-16)26(20(27)28-19)11-9-14-2-1-10-25-13-14;21-20(22,23)30-14-6-4-13(5-7-14)15-8-9-16-18(24-15)26(19(28)29-16)12-17(27)25-10-2-1-3-11-25;1-31(27,28)25-10-2-3-15(25)12-24-17-11-14(6-9-18(17)29-19(24)26)13-4-7-16(8-5-13)30-20(21,22)23/h2*2-7,10,29H,8-9,11-12H2,1H3;4-9,11,15H,2-3,10,12H2,1H3;1-8,10,12-13H,9,11H2;4-9H,1-3,10-12H2;4-9,11,15H,2-3,10,12H2,1H3/t2*20-;15-;;;15-/m101..1/s1.

What are the key properties of 3-[2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;methyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate;3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(2-oxo-2-piperidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2-pyridin-3-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?

3-[2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;methyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate;3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(2-oxo-2-piperidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2-pyridin-3-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one has a molecular weight of 2587.33 g/mol, XLogP of 22.63, 26 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;methyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate;3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(2-oxo-2-piperidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2-pyridin-3-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 159549793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).