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

C19H17ClF3N3O3S — CID 44561155

IUPAC(2R,3R)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESC[C@@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H17ClF3N3O3S/c1-9(17(24)6-10-5-15(22)16(23)8-14(10)21)19-25-18(26-29-19)12-4-3-11(7-13(12)20)30(2,27)28/h3-5,7-9,17H,6,24H2,1-2H3/t9-,17-/m1/s1
InChIKeyOTZXRISPQCJEIY-VVVCHXIZSA-N
MW459.88 g/mol
LogP3.88
Rot. Bonds6

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

(2R,3R)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine (PubChem CID 44561155) has the molecular formula C19H17ClF3N3O3S and a molecular weight of 459.88 g/mol. Its IUPAC name is (2R,3R)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine.

Molecular Properties

Compound Name(2R,3R)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
PubChem CID44561155
Molecular FormulaC19H17ClF3N3O3S
Molecular Weight459.88 g/mol
Exact Mass459.06
IUPAC Name(2R,3R)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESC[C@@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H17ClF3N3O3S/c1-9(17(24)6-10-5-15(22)16(23)8-14(10)21)19-25-18(26-29-19)12-4-3-11(7-13(12)20)30(2,27)28/h3-5,7-9,17H,6,24H2,1-2H3/t9-,17-/m1/s1
InChIKeyOTZXRISPQCJEIY-VVVCHXIZSA-N
XLogP3.88
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine?
The IUPAC name of (2R,3R)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine (CID 44561155) is (2R,3R)-3-[3-(2-chloro-4-methylsulfonylphenyl)-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-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine?
The canonical SMILES for (2R,3R)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine is C[C@@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (2R,3R)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine?
The InChIKey is OTZXRISPQCJEIY-VVVCHXIZSA-N. The full InChI is InChI=1S/C19H17ClF3N3O3S/c1-9(17(24)6-10-5-15(22)16(23)8-14(10)21)19-25-18(26-29-19)12-4-3-11(7-13(12)20)30(2,27)28/h3-5,7-9,17H,6,24H2,1-2H3/t9-,17-/m1/s1.
What are the key properties of (2R,3R)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine?
(2R,3R)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine has a molecular weight of 459.88 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine is sourced from PubChem (CID 44561155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).