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

C24H25ClF3N5O2 — CID 155536233

IUPAC(2S)-2-[3-[3-prop-2-enyl-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=C)c2)no1
InChIInChI=1S/C24H24F3N5O2.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;/h2,6-11,13,19H,1,3-5,12,14H2,(H3,28,29);1H/t19-;/m0./s1
InChIKeyVXZXHBSDHBGGAP-FYZYNONXSA-N
MW507.94 g/mol
LogP5.52
Rot. Bonds7

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

(2S)-2-[3-[3-prop-2-enyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 155536233) has the molecular formula C24H25ClF3N5O2 and a molecular weight of 507.94 g/mol. Its IUPAC name is (2S)-2-[3-[3-prop-2-enyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[3-[3-prop-2-enyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
PubChem CID155536233
Molecular FormulaC24H25ClF3N5O2
Molecular Weight507.94 g/mol
Exact Mass507.16
IUPAC Name(2S)-2-[3-[3-prop-2-enyl-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=C)c2)no1
InChIInChI=1S/C24H24F3N5O2.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;/h2,6-11,13,19H,1,3-5,12,14H2,(H3,28,29);1H/t19-;/m0./s1
InChIKeyVXZXHBSDHBGGAP-FYZYNONXSA-N
XLogP5.52
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.94
LogP ≤ 55.52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-prop-2-enyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The IUPAC name of (2S)-2-[3-[3-prop-2-enyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (CID 155536233) is (2S)-2-[3-[3-prop-2-enyl-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-prop-2-enyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The canonical SMILES for (2S)-2-[3-[3-prop-2-enyl-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=C)c2)no1.
What is the InChIKey of (2S)-2-[3-[3-prop-2-enyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The InChIKey is VXZXHBSDHBGGAP-FYZYNONXSA-N. The full InChI is InChI=1S/C24H24F3N5O2.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;/h2,6-11,13,19H,1,3-5,12,14H2,(H3,28,29);1H/t19-;/m0./s1.
What are the key properties of (2S)-2-[3-[3-prop-2-enyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
(2S)-2-[3-[3-prop-2-enyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 507.94 g/mol, XLogP of 5.52, 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-prop-2-enyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 155536233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).