N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide

C24H31F4N5O3 — CID 138671520

About N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide

N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide (PubChem CID 138671520) has the molecular formula C24H31F4N5O3 and a molecular weight of 513.54 g/mol. Its IUPAC name is N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide
• PubChem CID: 138671520
• Molecular Formula: C24H31F4N5O3
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.24
• IUPAC Name: N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide
• SMILES: Cc1nnc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)o1
• InChI: InChI=1S/C24H31F4N5O3/c1-16-31-32-22(36-16)14-20(34)29-18-4-8-23(25,9-5-18)10-13-33-11-6-17-2-3-21(30-19(17)7-12-33)35-15-24(26,27)28/h2-3,18H,4-15H2,1H3,(H,29,34)
• InChIKey: FFIRBCLBJNTGHL-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 93.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide?

The IUPAC name of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide (CID 138671520) is N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide.

What is the SMILES notation for N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide?

The canonical SMILES for N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide is Cc1nnc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)o1.

What is the InChIKey of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide?

The InChIKey is FFIRBCLBJNTGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F4N5O3/c1-16-31-32-22(36-16)14-20(34)29-18-4-8-23(25,9-5-18)10-13-33-11-6-17-2-3-21(30-19(17)7-12-33)35-15-24(26,27)28/h2-3,18H,4-15H2,1H3,(H,29,34).

What are the key properties of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide?

N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide has a molecular weight of 513.54 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide is sourced from PubChem (CID 138671520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).