4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

C22H30F3N5O3 — CID 145056661

IUPAC4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC(O)CC1c1nc(-c2ccc(OCCCCCCCC)c(C(F)(F)F)c2)no1
InChIInChI=1S/C22H30F3N5O3/c1-2-3-4-5-6-7-10-32-18-9-8-14(11-16(18)22(23,24)25)19-28-20(33-29-19)17-12-15(31)13-30(17)21(26)27/h8-9,11,15,17,31H,2-7,10,12-13H2,1H3,(H3,26,27)
InChIKeyAAFHGLZOLWHJCE-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.50
Rot. Bonds10

About 4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 145056661) has the molecular formula C22H30F3N5O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is 4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
PubChem CID145056661
Molecular FormulaC22H30F3N5O3
Molecular Weight469.51 g/mol
Exact Mass469.23
IUPAC Name4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC(O)CC1c1nc(-c2ccc(OCCCCCCCC)c(C(F)(F)F)c2)no1
InChIInChI=1S/C22H30F3N5O3/c1-2-3-4-5-6-7-10-32-18-9-8-14(11-16(18)22(23,24)25)19-28-20(33-29-19)17-12-15(31)13-30(17)21(26)27/h8-9,11,15,17,31H,2-7,10,12-13H2,1H3,(H3,26,27)
InChIKeyAAFHGLZOLWHJCE-UHFFFAOYSA-N
XLogP4.50
TPSA121.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 171924507
(2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide
CID 145056872
(2S,3S)-N',3-dihydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 171931454
(3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carboximidamide
CID 166763472
ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 145056686
5-[3,5-bis[3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 59260161
(3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155353168
(2S,3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 121266354
2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981370
3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 154660648
2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981269
(2S)-2-[3-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 121256790

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of 4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 145056661) is 4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CC(O)CC1c1nc(-c2ccc(OCCCCCCCC)c(C(F)(F)F)c2)no1.
What is the InChIKey of 4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The InChIKey is AAFHGLZOLWHJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N5O3/c1-2-3-4-5-6-7-10-32-18-9-8-14(11-16(18)22(23,24)25)19-28-20(33-29-19)17-12-15(31)13-30(17)21(26)27/h8-9,11,15,17,31H,2-7,10,12-13H2,1H3,(H3,26,27).
What are the key properties of 4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 469.51 g/mol, XLogP of 4.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 145056661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).