(2S)-2-[3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide

C25H26F3N5O5 — CID 145378612

About (2S)-2-[3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide

(2S)-2-[3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide (PubChem CID 145378612) has the molecular formula C25H26F3N5O5 and a molecular weight of 533.51 g/mol. Its IUPAC name is (2S)-2-[3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide
• PubChem CID: 145378612
• Molecular Formula: C25H26F3N5O5
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.19
• IUPAC Name: (2S)-2-[3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide
• SMILES: N/C(=N\O)N1CCC[C@H]1c1nc(-c2ccc(OCCCc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2)no1
• InChI: InChI=1S/C25H26F3N5O5/c26-25(27,28)17-14-16(22-30-23(38-32-22)18-4-1-9-33(18)24(29)31-34)6-8-19(17)35-10-2-3-15-5-7-20-21(13-15)37-12-11-36-20/h5-8,13-14,18,34H,1-4,9-12H2,(H2,29,31)/t18-/m0/s1
• InChIKey: CXFOGKOGTMWGBN-SFHVURJKSA-N
• XLogP: 4.38
• TPSA: 128.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide?

The IUPAC name of (2S)-2-[3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide (CID 145378612) is (2S)-2-[3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide.

What is the SMILES notation for (2S)-2-[3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide?

The canonical SMILES for (2S)-2-[3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide is N/C(=N\O)N1CCC[C@H]1c1nc(-c2ccc(OCCCc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2)no1.

What is the InChIKey of (2S)-2-[3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide?

The InChIKey is CXFOGKOGTMWGBN-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26F3N5O5/c26-25(27,28)17-14-16(22-30-23(38-32-22)18-4-1-9-33(18)24(29)31-34)6-8-19(17)35-10-2-3-15-5-7-20-21(13-15)37-12-11-36-20/h5-8,13-14,18,34H,1-4,9-12H2,(H2,29,31)/t18-/m0/s1.

What are the key properties of (2S)-2-[3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide?

(2S)-2-[3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 533.51 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 145378612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).