N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3-ethyl-3-(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;molecular hydrogen

C49H59F9N6O8 — CID 170720412

About N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3-ethyl-3-(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;molecular hydrogen

N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3-ethyl-3-(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;molecular hydrogen (PubChem CID 170720412) has the molecular formula C49H59F9N6O8 and a molecular weight of 1031.03 g/mol. Its IUPAC name is N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3-ethyl-3-(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3-ethyl-3-(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;molecular hydrogen
• PubChem CID: 170720412
• Molecular Formula: C49H59F9N6O8
• Molecular Weight: 1031.03 g/mol
• Exact Mass: 1030.43
• IUPAC Name: N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3-ethyl-3-(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;molecular hydrogen
• SMILES: CCC1(COC)CN(c2nc(C(=O)Nc3cc(F)c(OC4CC5CC5C4)c(F)c3)c(CC(F)(F)F)o2)C1.COC1(C)CN(c2nc(C(=O)Nc3cc(C)c(OC4CC5CC5C4)c(F)c3)c(CC(F)(F)F)o2)C1.[H][H].[H][H]
• InChI: InChI=1S/C25H28F5N3O4.C24H27F4N3O4.2H2/c1-3-24(12-35-2)10-33(11-24)23-32-20(19(37-23)9-25(28,29)30)22(34)31-15-7-17(26)21(18(27)8-15)36-16-5-13-4-14(13)6-16;1-12-4-15(8-17(25)20(12)34-16-6-13-5-14(13)7-16)29-21(32)19-18(9-24(26,27)28)35-22(30-19)31-10-23(2,11-31)33-3;;/h7-8,13-14,16H,3-6,9-12H2,1-2H3,(H,31,34);4,8,13-14,16H,5-7,9-11H2,1-3H3,(H,29,32);2*1H
• InChIKey: XVROFQMOBAMTLN-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 153.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.03
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3-ethyl-3-(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;molecular hydrogen?

The IUPAC name of N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3-ethyl-3-(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;molecular hydrogen (CID 170720412) is N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3-ethyl-3-(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;molecular hydrogen.

What is the SMILES notation for N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3-ethyl-3-(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;molecular hydrogen?

The canonical SMILES for N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3-ethyl-3-(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;molecular hydrogen is CCC1(COC)CN(c2nc(C(=O)Nc3cc(F)c(OC4CC5CC5C4)c(F)c3)c(CC(F)(F)F)o2)C1.COC1(C)CN(c2nc(C(=O)Nc3cc(C)c(OC4CC5CC5C4)c(F)c3)c(CC(F)(F)F)o2)C1.[H][H].[H][H].

What is the InChIKey of N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3-ethyl-3-(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;molecular hydrogen?

The InChIKey is XVROFQMOBAMTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F5N3O4.C24H27F4N3O4.2H2/c1-3-24(12-35-2)10-33(11-24)23-32-20(19(37-23)9-25(28,29)30)22(34)31-15-7-17(26)21(18(27)8-15)36-16-5-13-4-14(13)6-16;1-12-4-15(8-17(25)20(12)34-16-6-13-5-14(13)7-16)29-21(32)19-18(9-24(26,27)28)35-22(30-19)31-10-23(2,11-31)33-3;;/h7-8,13-14,16H,3-6,9-12H2,1-2H3,(H,31,34);4,8,13-14,16H,5-7,9-11H2,1-3H3,(H,29,32);2*1H.

What are the key properties of N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3-ethyl-3-(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;molecular hydrogen?

N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3-ethyl-3-(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;molecular hydrogen has a molecular weight of 1031.03 g/mol, XLogP of 10.72, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3-ethyl-3-(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide;molecular hydrogen is sourced from PubChem (CID 170720412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).