1-[2-[[7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C65H46F10N6O11 — CID 160557840

About 1-[2-[[7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

1-[2-[[7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 160557840) has the molecular formula C65H46F10N6O11 and a molecular weight of 1277.09 g/mol. Its IUPAC name is 1-[2-[[7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: 1-[2-[[7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
• PubChem CID: 160557840
• Molecular Formula: C65H46F10N6O11
• Molecular Weight: 1277.09 g/mol
• Exact Mass: 1276.31
• IUPAC Name: 1-[2-[[7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
• SMILES: COc1ccnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)c1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4cc5ccccc5cn4)c3c2)cc1.O=C1CCCN1CCOc1noc2c(F)cc(-c3ccc(OC(F)(F)F)cc3)cc12
• InChI: InChI=1S/C24H15F3N2O3.C21H15F3N2O4.C20H16F4N2O4/c25-24(26,27)31-20-8-5-15(6-9-20)17-7-10-22-21(12-17)23(29-32-22)30-14-19-11-16-3-1-2-4-18(16)13-28-19;1-27-17-8-9-25-15(11-17)12-28-20-18-10-14(4-7-19(18)30-26-20)13-2-5-16(6-3-13)29-21(22,23)24;21-16-11-13(12-3-5-14(6-4-12)29-20(22,23)24)10-15-18(16)30-25-19(15)28-9-8-26-7-1-2-17(26)27/h1-13H,14H2;2-11H,12H2,1H3;3-6,10-11H,1-2,7-9H2
• InChIKey: QYXPHMJAQPCODI-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 188.79 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1277.09
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

The IUPAC name of 1-[2-[[7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 160557840) is 1-[2-[[7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

What is the SMILES notation for 1-[2-[[7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

The canonical SMILES for 1-[2-[[7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is COc1ccnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)c1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4cc5ccccc5cn4)c3c2)cc1.O=C1CCCN1CCOc1noc2c(F)cc(-c3ccc(OC(F)(F)F)cc3)cc12.

What is the InChIKey of 1-[2-[[7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

The InChIKey is QYXPHMJAQPCODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O3.C21H15F3N2O4.C20H16F4N2O4/c25-24(26,27)31-20-8-5-15(6-9-20)17-7-10-22-21(12-17)23(29-32-22)30-14-19-11-16-3-1-2-4-18(16)13-28-19;1-27-17-8-9-25-15(11-17)12-28-20-18-10-14(4-7-19(18)30-26-20)13-2-5-16(6-3-13)29-21(22,23)24;21-16-11-13(12-3-5-14(6-4-12)29-20(22,23)24)10-15-18(16)30-25-19(15)28-9-8-26-7-1-2-17(26)27/h1-13H,14H2;2-11H,12H2,1H3;3-6,10-11H,1-2,7-9H2.

What are the key properties of 1-[2-[[7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

1-[2-[[7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 1277.09 g/mol, XLogP of 16.43, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 160557840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).