(4S,5R)-5-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole

C18H11Cl2F6NO4S — CID 73295344

IUPAC(4S,5R)-5-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole
SMILESCOc1ccc(C2=NO[C@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)[C@H]2S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H11Cl2F6NO4S/c1-30-13-4-2-9(3-5-13)14-15(32(28,29)18(24,25)26)16(31-27-14,17(21,22)23)10-6-11(19)8-12(20)7-10/h2-8,15H,1H3/t15-,16-/m0/s1
InChIKeyYRGUDTGYMCMIJX-HOTGVXAUSA-N
MW522.25 g/mol
LogP5.50
Rot. Bonds4

About (4S,5R)-5-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole

(4S,5R)-5-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole (PubChem CID 73295344) has the molecular formula C18H11Cl2F6NO4S and a molecular weight of 522.25 g/mol. Its IUPAC name is (4S,5R)-5-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name(4S,5R)-5-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole
PubChem CID73295344
Molecular FormulaC18H11Cl2F6NO4S
Molecular Weight522.25 g/mol
Exact Mass520.97
IUPAC Name(4S,5R)-5-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole
SMILESCOc1ccc(C2=NO[C@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)[C@H]2S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H11Cl2F6NO4S/c1-30-13-4-2-9(3-5-13)14-15(32(28,29)18(24,25)26)16(31-27-14,17(21,22)23)10-6-11(19)8-12(20)7-10/h2-8,15H,1H3/t15-,16-/m0/s1
InChIKeyYRGUDTGYMCMIJX-HOTGVXAUSA-N
XLogP5.50
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.25
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole?
The IUPAC name of (4S,5R)-5-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole (CID 73295344) is (4S,5R)-5-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole.
What is the SMILES notation for (4S,5R)-5-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole?
The canonical SMILES for (4S,5R)-5-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole is COc1ccc(C2=NO[C@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)[C@H]2S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (4S,5R)-5-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole?
The InChIKey is YRGUDTGYMCMIJX-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H11Cl2F6NO4S/c1-30-13-4-2-9(3-5-13)14-15(32(28,29)18(24,25)26)16(31-27-14,17(21,22)23)10-6-11(19)8-12(20)7-10/h2-8,15H,1H3/t15-,16-/m0/s1.
What are the key properties of (4S,5R)-5-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole?
(4S,5R)-5-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole has a molecular weight of 522.25 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole is sourced from PubChem (CID 73295344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).