(2S)-2-[3-[3-propyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

C24H27ClF3N5O2 — CID 155528975

About (2S)-2-[3-[3-propyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

(2S)-2-[3-[3-propyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 155528975) has the molecular formula C24H27ClF3N5O2 and a molecular weight of 509.96 g/mol. Its IUPAC name is (2S)-2-[3-[3-propyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[3-[3-propyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
• PubChem CID: 155528975
• Molecular Formula: C24H27ClF3N5O2
• Molecular Weight: 509.96 g/mol
• Exact Mass: 509.18
• IUPAC Name: (2S)-2-[3-[3-propyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)c(CCC)c2)no1
• InChI: InChI=1S/C24H26F3N5O2.ClH/c1-2-4-16-13-17(21-30-22(34-31-21)19-5-3-12-32(19)23(28)29)8-11-20(16)33-14-15-6-9-18(10-7-15)24(25,26)27;/h6-11,13,19H,2-5,12,14H2,1H3,(H3,28,29);1H/t19-;/m0./s1
• InChIKey: FENMZFYLMVWDNW-FYZYNONXSA-N
• XLogP: 5.74
• TPSA: 101.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.96
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-propyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?

The IUPAC name of (2S)-2-[3-[3-propyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (CID 155528975) is (2S)-2-[3-[3-propyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

What is the SMILES notation for (2S)-2-[3-[3-propyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?

The canonical SMILES for (2S)-2-[3-[3-propyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)c(CCC)c2)no1.

What is the InChIKey of (2S)-2-[3-[3-propyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?

The InChIKey is FENMZFYLMVWDNW-FYZYNONXSA-N. The full InChI is InChI=1S/C24H26F3N5O2.ClH/c1-2-4-16-13-17(21-30-22(34-31-21)19-5-3-12-32(19)23(28)29)8-11-20(16)33-14-15-6-9-18(10-7-15)24(25,26)27;/h6-11,13,19H,2-5,12,14H2,1H3,(H3,28,29);1H/t19-;/m0./s1.

What are the key properties of (2S)-2-[3-[3-propyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?

(2S)-2-[3-[3-propyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 509.96 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[3-propyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 155528975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).