(2S,3S)-N',3-dihydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

C26H32F3N5O3 — CID 166763657

IUPAC(2S,3S)-N',3-dihydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILESCCCc1ccc(CCc2ccc(C3N=C([C@@H]4[C@@H](O)CCN4/C(N)=N/O)ON3C)cc2C(F)(F)F)cc1
InChIInChI=1S/C26H32F3N5O3/c1-3-4-16-5-7-17(8-6-16)9-10-18-11-12-19(15-20(18)26(27,28)29)23-31-24(37-33(23)2)22-21(35)13-14-34(22)25(30)32-36/h5-8,11-12,15,21-23,35-36H,3-4,9-10,13-14H2,1-2H3,(H2,30,32)/t21-,22-,23?/m0/s1
InChIKeyHRACSLHASOXEMH-OJSMNCEXSA-N
MW519.57 g/mol
LogP3.86
Rot. Bonds7

About (2S,3S)-N',3-dihydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

(2S,3S)-N',3-dihydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 166763657) has the molecular formula C26H32F3N5O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is (2S,3S)-N',3-dihydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S,3S)-N',3-dihydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
PubChem CID166763657
Molecular FormulaC26H32F3N5O3
Molecular Weight519.57 g/mol
Exact Mass519.25
IUPAC Name(2S,3S)-N',3-dihydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILESCCCc1ccc(CCc2ccc(C3N=C([C@@H]4[C@@H](O)CCN4/C(N)=N/O)ON3C)cc2C(F)(F)F)cc1
InChIInChI=1S/C26H32F3N5O3/c1-3-4-16-5-7-17(8-6-16)9-10-18-11-12-19(15-20(18)26(27,28)29)23-31-24(37-33(23)2)22-21(35)13-14-34(22)25(30)32-36/h5-8,11-12,15,21-23,35-36H,3-4,9-10,13-14H2,1-2H3,(H2,30,32)/t21-,22-,23?/m0/s1
InChIKeyHRACSLHASOXEMH-OJSMNCEXSA-N
XLogP3.86
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 53.86
H-Bond Donors ≤ 53
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-hydroxy-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide
CID 131981234
[1-[1-[2-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,3-dihydrotetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]methanol
CID 143538968
1-Butyl-4-(2-fluoropropan-2-yl)benzene;ethane;methanol;1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine
CID 145378436
(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
2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide
CID 155353282
(2S)-N'-hydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 166763568
(2S,3S)-2-[4-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]-3-hydroxypyrrolidine-1-carboximidamide
CID 173716334
(2S,3S)-3-hydroxy-2-[4-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]pyrrolidine-1-carboximidamide
CID 173716342

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N',3-dihydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S,3S)-N',3-dihydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 166763657) is (2S,3S)-N',3-dihydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S,3S)-N',3-dihydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S,3S)-N',3-dihydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is CCCc1ccc(CCc2ccc(C3N=C([C@@H]4[C@@H](O)CCN4/C(N)=N/O)ON3C)cc2C(F)(F)F)cc1.
What is the InChIKey of (2S,3S)-N',3-dihydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The InChIKey is HRACSLHASOXEMH-OJSMNCEXSA-N. The full InChI is InChI=1S/C26H32F3N5O3/c1-3-4-16-5-7-17(8-6-16)9-10-18-11-12-19(15-20(18)26(27,28)29)23-31-24(37-33(23)2)22-21(35)13-14-34(22)25(30)32-36/h5-8,11-12,15,21-23,35-36H,3-4,9-10,13-14H2,1-2H3,(H2,30,32)/t21-,22-,23?/m0/s1.
What are the key properties of (2S,3S)-N',3-dihydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
(2S,3S)-N',3-dihydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 519.57 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N',3-dihydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 166763657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).