(2S)-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-6-yl]pyrrolidine-1-carboximidamide

C20H24F3N5O — CID 166763484

IUPAC(2S)-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-6-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C1C=NC(c2ccc(CCC3CC3)c(C(F)(F)F)c2)=NO1
InChIInChI=1S/C20H24F3N5O/c21-20(22,23)15-10-14(8-7-13(15)6-5-12-3-4-12)18-26-11-17(29-27-18)16-2-1-9-28(16)19(24)25/h7-8,10-12,16-17H,1-6,9H2,(H3,24,25)/t16-,17?/m0/s1
InChIKeyKKTBSHRKURZWHA-BHWOMJMDSA-N
MW407.44 g/mol
LogP3.54
Rot. Bonds5

About (2S)-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-6-yl]pyrrolidine-1-carboximidamide

(2S)-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-6-yl]pyrrolidine-1-carboximidamide (PubChem CID 166763484) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is (2S)-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-6-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-6-yl]pyrrolidine-1-carboximidamide
PubChem CID166763484
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name(2S)-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-6-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C1C=NC(c2ccc(CCC3CC3)c(C(F)(F)F)c2)=NO1
InChIInChI=1S/C20H24F3N5O/c21-20(22,23)15-10-14(8-7-13(15)6-5-12-3-4-12)18-26-11-17(29-27-18)16-2-1-9-28(16)19(24)25/h7-8,10-12,16-17H,1-6,9H2,(H3,24,25)/t16-,17?/m0/s1
InChIKeyKKTBSHRKURZWHA-BHWOMJMDSA-N
XLogP3.54
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2E,7E)-3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide
CID 131981419
(2S)-2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
CID 132023267
(2S)-2-[[(Z)-[[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide
CID 155353170
2-[[(Z)-[[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide
CID 155353212
(2S)-2-[[(Z)-C-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide
CID 155353239
(2S)-2-[[(Z)-C-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide
CID 155353242
2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide
CID 155353282
4-(2-cyclohexylethyl)-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 155353320
2-[3-[4-(2-Cyclopentylethyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 166763527
(2S)-2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide
CID 162606439
(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
CID 161717835

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-6-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-6-yl]pyrrolidine-1-carboximidamide (CID 166763484) is (2S)-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-6-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-6-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-6-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC[C@H]1C1C=NC(c2ccc(CCC3CC3)c(C(F)(F)F)c2)=NO1.
What is the InChIKey of (2S)-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-6-yl]pyrrolidine-1-carboximidamide?
The InChIKey is KKTBSHRKURZWHA-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H24F3N5O/c21-20(22,23)15-10-14(8-7-13(15)6-5-12-3-4-12)18-26-11-17(29-27-18)16-2-1-9-28(16)19(24)25/h7-8,10-12,16-17H,1-6,9H2,(H3,24,25)/t16-,17?/m0/s1.
What are the key properties of (2S)-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-6-yl]pyrrolidine-1-carboximidamide?
(2S)-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-6-yl]pyrrolidine-1-carboximidamide has a molecular weight of 407.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-6-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 166763484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).