N-ethyl-5-[2-[5-[2-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-2-(triazol-2-yl)-N-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide

C40H39F6N11O6 — CID 138553029

About N-ethyl-5-[2-[5-[2-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-2-(triazol-2-yl)-N-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide

N-ethyl-5-[2-[5-[2-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-2-(triazol-2-yl)-N-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide (PubChem CID 138553029) has the molecular formula C40H39F6N11O6 and a molecular weight of 883.81 g/mol. Its IUPAC name is N-ethyl-5-[2-[5-[2-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-2-(triazol-2-yl)-N-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-ethyl-5-[2-[5-[2-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-2-(triazol-2-yl)-N-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide
• PubChem CID: 138553029
• Molecular Formula: C40H39F6N11O6
• Molecular Weight: 883.81 g/mol
• Exact Mass: 883.30
• IUPAC Name: N-ethyl-5-[2-[5-[2-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-2-(triazol-2-yl)-N-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide
• SMILES: CCN(C(=O)c1ccccc1-c1nc(CCOc2ccc(-n3nccn3)c(C(=O)N(CC)[C@@H](C)COc3ncc(C(F)(F)F)cn3)c2)no1)[C@@H](C)COc1ncc(C(F)(F)F)cn1
• InChI: InChI=1S/C40H39F6N11O6/c1-5-55(24(3)22-61-37-47-18-26(19-48-37)39(41,42)43)35(58)30-10-8-7-9-29(30)34-53-33(54-63-34)13-16-60-28-11-12-32(57-51-14-15-52-57)31(17-28)36(59)56(6-2)25(4)23-62-38-49-20-27(21-50-38)40(44,45)46/h7-12,14-15,17-21,24-25H,5-6,13,16,22-23H2,1-4H3/t24-,25-/m0/s1
• InChIKey: YTHDNKAKEMAGQU-DQEYMECFSA-N
• XLogP: 6.42
• TPSA: 189.50 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.81
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[2-[5-[2-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-2-(triazol-2-yl)-N-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide?

The IUPAC name of N-ethyl-5-[2-[5-[2-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-2-(triazol-2-yl)-N-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide (CID 138553029) is N-ethyl-5-[2-[5-[2-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-2-(triazol-2-yl)-N-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide.

What is the SMILES notation for N-ethyl-5-[2-[5-[2-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-2-(triazol-2-yl)-N-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide?

The canonical SMILES for N-ethyl-5-[2-[5-[2-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-2-(triazol-2-yl)-N-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide is CCN(C(=O)c1ccccc1-c1nc(CCOc2ccc(-n3nccn3)c(C(=O)N(CC)[C@@H](C)COc3ncc(C(F)(F)F)cn3)c2)no1)[C@@H](C)COc1ncc(C(F)(F)F)cn1.

What is the InChIKey of N-ethyl-5-[2-[5-[2-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-2-(triazol-2-yl)-N-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide?

The InChIKey is YTHDNKAKEMAGQU-DQEYMECFSA-N. The full InChI is InChI=1S/C40H39F6N11O6/c1-5-55(24(3)22-61-37-47-18-26(19-48-37)39(41,42)43)35(58)30-10-8-7-9-29(30)34-53-33(54-63-34)13-16-60-28-11-12-32(57-51-14-15-52-57)31(17-28)36(59)56(6-2)25(4)23-62-38-49-20-27(21-50-38)40(44,45)46/h7-12,14-15,17-21,24-25H,5-6,13,16,22-23H2,1-4H3/t24-,25-/m0/s1.

What are the key properties of N-ethyl-5-[2-[5-[2-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-2-(triazol-2-yl)-N-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide?

N-ethyl-5-[2-[5-[2-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-2-(triazol-2-yl)-N-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide has a molecular weight of 883.81 g/mol, XLogP of 6.42, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-[2-[5-[2-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-2-(triazol-2-yl)-N-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide is sourced from PubChem (CID 138553029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).