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

C23H25ClF3N5O2 — CID 155531486

IUPAC(2S)-2-[3-[3-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)c(CC)c2)no1
InChIInChI=1S/C23H24F3N5O2.ClH/c1-2-15-12-16(20-29-21(33-30-20)18-4-3-11-31(18)22(27)28)7-10-19(15)32-13-14-5-8-17(9-6-14)23(24,25)26;/h5-10,12,18H,2-4,11,13H2,1H3,(H3,27,28);1H/t18-;/m0./s1
InChIKeyBJUFOZWZWKQVSR-FERBBOLQSA-N
MW495.93 g/mol
LogP5.35
Rot. Bonds6

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

(2S)-2-[3-[3-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 155531486) has the molecular formula C23H25ClF3N5O2 and a molecular weight of 495.93 g/mol. Its IUPAC name is (2S)-2-[3-[3-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[3-[3-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
PubChem CID155531486
Molecular FormulaC23H25ClF3N5O2
Molecular Weight495.93 g/mol
Exact Mass495.16
IUPAC Name(2S)-2-[3-[3-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)c(CC)c2)no1
InChIInChI=1S/C23H24F3N5O2.ClH/c1-2-15-12-16(20-29-21(33-30-20)18-4-3-11-31(18)22(27)28)7-10-19(15)32-13-14-5-8-17(9-6-14)23(24,25)26;/h5-10,12,18H,2-4,11,13H2,1H3,(H3,27,28);1H/t18-;/m0./s1
InChIKeyBJUFOZWZWKQVSR-FERBBOLQSA-N
XLogP5.35
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.93
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The IUPAC name of (2S)-2-[3-[3-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (CID 155531486) is (2S)-2-[3-[3-ethyl-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-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The canonical SMILES for (2S)-2-[3-[3-ethyl-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(CC)c2)no1.
What is the InChIKey of (2S)-2-[3-[3-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The InChIKey is BJUFOZWZWKQVSR-FERBBOLQSA-N. The full InChI is InChI=1S/C23H24F3N5O2.ClH/c1-2-15-12-16(20-29-21(33-30-20)18-4-3-11-31(18)22(27)28)7-10-19(15)32-13-14-5-8-17(9-6-14)23(24,25)26;/h5-10,12,18H,2-4,11,13H2,1H3,(H3,27,28);1H/t18-;/m0./s1.
What are the key properties of (2S)-2-[3-[3-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
(2S)-2-[3-[3-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 495.93 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[3-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 155531486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).