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

C24H25ClF3N5O2 — CID 155524444

IUPAC(2S)-2-[3-[3-cyclopropyl-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(C3CC3)c2)no1
InChIInChI=1S/C24H24F3N5O2.ClH/c25-24(26,27)17-8-3-14(4-9-17)13-33-20-10-7-16(12-18(20)15-5-6-15)21-30-22(34-31-21)19-2-1-11-32(19)23(28)29;/h3-4,7-10,12,15,19H,1-2,5-6,11,13H2,(H3,28,29);1H/t19-;/m0./s1
InChIKeyAHUDPASSTZLZOH-FYZYNONXSA-N
MW507.94 g/mol
LogP5.66
Rot. Bonds6

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

(2S)-2-[3-[3-cyclopropyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 155524444) has the molecular formula C24H25ClF3N5O2 and a molecular weight of 507.94 g/mol. Its IUPAC name is (2S)-2-[3-[3-cyclopropyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[3-[3-cyclopropyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
PubChem CID155524444
Molecular FormulaC24H25ClF3N5O2
Molecular Weight507.94 g/mol
Exact Mass507.16
IUPAC Name(2S)-2-[3-[3-cyclopropyl-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(C3CC3)c2)no1
InChIInChI=1S/C24H24F3N5O2.ClH/c25-24(26,27)17-8-3-14(4-9-17)13-33-20-10-7-16(12-18(20)15-5-6-15)21-30-22(34-31-21)19-2-1-11-32(19)23(28)29;/h3-4,7-10,12,15,19H,1-2,5-6,11,13H2,(H3,28,29);1H/t19-;/m0./s1
InChIKeyAHUDPASSTZLZOH-FYZYNONXSA-N
XLogP5.66
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.94
LogP ≤ 55.66
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-cyclopropyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The IUPAC name of (2S)-2-[3-[3-cyclopropyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (CID 155524444) is (2S)-2-[3-[3-cyclopropyl-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-cyclopropyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The canonical SMILES for (2S)-2-[3-[3-cyclopropyl-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(C3CC3)c2)no1.
What is the InChIKey of (2S)-2-[3-[3-cyclopropyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The InChIKey is AHUDPASSTZLZOH-FYZYNONXSA-N. The full InChI is InChI=1S/C24H24F3N5O2.ClH/c25-24(26,27)17-8-3-14(4-9-17)13-33-20-10-7-16(12-18(20)15-5-6-15)21-30-22(34-31-21)19-2-1-11-32(19)23(28)29;/h3-4,7-10,12,15,19H,1-2,5-6,11,13H2,(H3,28,29);1H/t19-;/m0./s1.
What are the key properties of (2S)-2-[3-[3-cyclopropyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
(2S)-2-[3-[3-cyclopropyl-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 5.66, 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-cyclopropyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 155524444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).