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

C22H22F3N5O3 — CID 155544217

IUPAC(2S)-2-[3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)c(OC)c2)no1
InChIInChI=1S/C22H22F3N5O3/c1-31-18-11-14(19-28-20(33-29-19)16-3-2-10-30(16)21(26)27)6-9-17(18)32-12-13-4-7-15(8-5-13)22(23,24)25/h4-9,11,16H,2-3,10,12H2,1H3,(H3,26,27)/t16-/m0/s1
InChIKeyMGMDEZNFRRQMGG-INIZCTEOSA-N
MW461.44 g/mol
LogP4.37
Rot. Bonds6

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

(2S)-2-[3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 155544217) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is (2S)-2-[3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
PubChem CID155544217
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name(2S)-2-[3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)c(OC)c2)no1
InChIInChI=1S/C22H22F3N5O3/c1-31-18-11-14(19-28-20(33-29-19)16-3-2-10-30(16)21(26)27)6-9-17(18)32-12-13-4-7-15(8-5-13)22(23,24)25/h4-9,11,16H,2-3,10,12H2,1H3,(H3,26,27)/t16-/m0/s1
InChIKeyMGMDEZNFRRQMGG-INIZCTEOSA-N
XLogP4.37
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[3-[3-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 155522300
(2S)-2-[3-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981537
2,2,2-trifluoroacetic acid;(2S)-2-[3-[6-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 127052413
(2S)-2-[3-[4-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 162667574
(2S)-2-[3-[6-[(4-bromophenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 127050236
(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
(2S)-2-[3-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 131965040
2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981269
2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 166763539
(2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 121266278
(4-tert-butylphenyl)-[(2R)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 98042149
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-2-[3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 155544217) is (2S)-2-[3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)c(OC)c2)no1.
What is the InChIKey of (2S)-2-[3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The InChIKey is MGMDEZNFRRQMGG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-31-18-11-14(19-28-20(33-29-19)16-3-2-10-30(16)21(26)27)6-9-17(18)32-12-13-4-7-15(8-5-13)22(23,24)25/h4-9,11,16H,2-3,10,12H2,1H3,(H3,26,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
(2S)-2-[3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 461.44 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 155544217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).