benzyl 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate

C25H17F5N4O4S — CID 118158565

About benzyl 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate

benzyl 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate (PubChem CID 118158565) has the molecular formula C25H17F5N4O4S and a molecular weight of 564.49 g/mol. Its IUPAC name is benzyl 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate
• PubChem CID: 118158565
• Molecular Formula: C25H17F5N4O4S
• Molecular Weight: 564.49 g/mol
• Exact Mass: 564.09
• IUPAC Name: benzyl 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate
• SMILES: O=C(OCc1ccccc1)c1cccnc1C(=O)Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCC(F)(F)C2
• InChI: InChI=1S/C25H17F5N4O4S/c26-24(27)9-8-14-16(11-24)39-21(17(14)20-33-23(34-38-20)25(28,29)30)32-19(35)18-15(7-4-10-31-18)22(36)37-12-13-5-2-1-3-6-13/h1-7,10H,8-9,11-12H2,(H,32,35)
• InChIKey: FXSWCDAYWXMVQO-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 107.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.49
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate?

The IUPAC name of benzyl 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate (CID 118158565) is benzyl 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate.

What is the SMILES notation for benzyl 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate?

The canonical SMILES for benzyl 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate is O=C(OCc1ccccc1)c1cccnc1C(=O)Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCC(F)(F)C2.

What is the InChIKey of benzyl 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate?

The InChIKey is FXSWCDAYWXMVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F5N4O4S/c26-24(27)9-8-14-16(11-24)39-21(17(14)20-33-23(34-38-20)25(28,29)30)32-19(35)18-15(7-4-10-31-18)22(36)37-12-13-5-2-1-3-6-13/h1-7,10H,8-9,11-12H2,(H,32,35).

What are the key properties of benzyl 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate?

benzyl 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 564.49 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 118158565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).