5-(methoxymethyl)-N-[[5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C22H23F3N4O4S — CID 42437010

About 5-(methoxymethyl)-N-[[5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

5-(methoxymethyl)-N-[[5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 42437010) has the molecular formula C22H23F3N4O4S and a molecular weight of 496.51 g/mol. Its IUPAC name is 5-(methoxymethyl)-N-[[5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(methoxymethyl)-N-[[5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
• PubChem CID: 42437010
• Molecular Formula: C22H23F3N4O4S
• Molecular Weight: 496.51 g/mol
• Exact Mass: 496.14
• IUPAC Name: 5-(methoxymethyl)-N-[[5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
• SMILES: COCc1ccc(C(=O)NCc2nnc(SC[C@@H]3CCCO3)n2-c2cccc(C(F)(F)F)c2)o1
• InChI: InChI=1S/C22H23F3N4O4S/c1-31-12-16-7-8-18(33-16)20(30)26-11-19-27-28-21(34-13-17-6-3-9-32-17)29(19)15-5-2-4-14(10-15)22(23,24)25/h2,4-5,7-8,10,17H,3,6,9,11-13H2,1H3,(H,26,30)/t17-/m0/s1
• InChIKey: JFJDKVHQSSHNAU-KRWDZBQOSA-N
• XLogP: 4.23
• TPSA: 91.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.51
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-N-[[5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

The IUPAC name of 5-(methoxymethyl)-N-[[5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 42437010) is 5-(methoxymethyl)-N-[[5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

What is the SMILES notation for 5-(methoxymethyl)-N-[[5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

The canonical SMILES for 5-(methoxymethyl)-N-[[5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is COCc1ccc(C(=O)NCc2nnc(SC[C@@H]3CCCO3)n2-c2cccc(C(F)(F)F)c2)o1.

What is the InChIKey of 5-(methoxymethyl)-N-[[5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

The InChIKey is JFJDKVHQSSHNAU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23F3N4O4S/c1-31-12-16-7-8-18(33-16)20(30)26-11-19-27-28-21(34-13-17-6-3-9-32-17)29(19)15-5-2-4-14(10-15)22(23,24)25/h2,4-5,7-8,10,17H,3,6,9,11-13H2,1H3,(H,26,30)/t17-/m0/s1.

What are the key properties of 5-(methoxymethyl)-N-[[5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

5-(methoxymethyl)-N-[[5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 496.51 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(methoxymethyl)-N-[[5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 42437010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).