(2R,3R)-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine

C18H14Cl2F3N3O — CID 44561154

IUPAC(2R,3R)-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESC[C@@H](c1nc(-c2ccc(Cl)cc2Cl)no1)[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H14Cl2F3N3O/c1-8(16(24)5-9-4-14(22)15(23)7-13(9)21)18-25-17(26-27-18)11-3-2-10(19)6-12(11)20/h2-4,6-8,16H,5,24H2,1H3/t8-,16-/m1/s1
InChIKeyDWQWDMKZORYMTF-VPTHRUTESA-N
MW416.23 g/mol
LogP5.13
Rot. Bonds5

About (2R,3R)-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine

(2R,3R)-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine (PubChem CID 44561154) has the molecular formula C18H14Cl2F3N3O and a molecular weight of 416.23 g/mol. Its IUPAC name is (2R,3R)-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine.

Molecular Properties

Compound Name(2R,3R)-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
PubChem CID44561154
Molecular FormulaC18H14Cl2F3N3O
Molecular Weight416.23 g/mol
Exact Mass415.05
IUPAC Name(2R,3R)-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESC[C@@H](c1nc(-c2ccc(Cl)cc2Cl)no1)[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H14Cl2F3N3O/c1-8(16(24)5-9-4-14(22)15(23)7-13(9)21)18-25-17(26-27-18)11-3-2-10(19)6-12(11)20/h2-4,6-8,16H,5,24H2,1H3/t8-,16-/m1/s1
InChIKeyDWQWDMKZORYMTF-VPTHRUTESA-N
XLogP5.13
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.23
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine?
The IUPAC name of (2R,3R)-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine (CID 44561154) is (2R,3R)-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine.
What is the SMILES notation for (2R,3R)-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine?
The canonical SMILES for (2R,3R)-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine is C[C@@H](c1nc(-c2ccc(Cl)cc2Cl)no1)[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (2R,3R)-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine?
The InChIKey is DWQWDMKZORYMTF-VPTHRUTESA-N. The full InChI is InChI=1S/C18H14Cl2F3N3O/c1-8(16(24)5-9-4-14(22)15(23)7-13(9)21)18-25-17(26-27-18)11-3-2-10(19)6-12(11)20/h2-4,6-8,16H,5,24H2,1H3/t8-,16-/m1/s1.
What are the key properties of (2R,3R)-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine?
(2R,3R)-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine has a molecular weight of 416.23 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine is sourced from PubChem (CID 44561154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).