(3R)-3-[3-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

C23H23F3N6O2 — CID 154661030

IUPAC(3R)-3-[3-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC[C@@H](c2nc(-c3ccc(C(C)=NOCc4ccc(C(F)(F)F)cc4)cc3)no2)C1
InChIInChI=1S/C23H23F3N6O2/c1-14(30-33-13-15-2-8-19(9-3-15)23(24,25)26)16-4-6-17(7-5-16)20-29-21(34-31-20)18-10-11-32(12-18)22(27)28/h2-9,18H,10-13H2,1H3,(H3,27,28)/t18-/m1/s1
InChIKeyRZWOVNKRPRUJMC-GOSISDBHSA-N
MW472.47 g/mol
LogP4.38
Rot. Bonds6

About (3R)-3-[3-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

(3R)-3-[3-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 154661030) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is (3R)-3-[3-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-3-[3-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
PubChem CID154661030
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name(3R)-3-[3-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC[C@@H](c2nc(-c3ccc(C(C)=NOCc4ccc(C(F)(F)F)cc4)cc3)no2)C1
InChIInChI=1S/C23H23F3N6O2/c1-14(30-33-13-15-2-8-19(9-3-15)23(24,25)26)16-4-6-17(7-5-16)20-29-21(34-31-20)18-10-11-32(12-18)22(27)28/h2-9,18H,10-13H2,1H3,(H3,27,28)/t18-/m1/s1
InChIKeyRZWOVNKRPRUJMC-GOSISDBHSA-N
XLogP4.38
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.38
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-3-[3-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 154661030) is (3R)-3-[3-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-3-[3-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-3-[3-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CC[C@@H](c2nc(-c3ccc(C(C)=NOCc4ccc(C(F)(F)F)cc4)cc3)no2)C1.
What is the InChIKey of (3R)-3-[3-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The InChIKey is RZWOVNKRPRUJMC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-14(30-33-13-15-2-8-19(9-3-15)23(24,25)26)16-4-6-17(7-5-16)20-29-21(34-31-20)18-10-11-32(12-18)22(27)28/h2-9,18H,10-13H2,1H3,(H3,27,28)/t18-/m1/s1.
What are the key properties of (3R)-3-[3-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
(3R)-3-[3-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 472.47 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 154661030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).