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

C18H13F6NO4S — CID 73295001

IUPAC(4S,5R)-3-(4-methoxyphenyl)-5-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole
SMILESCOc1ccc(C2=NO[C@](c3ccccc3)(C(F)(F)F)[C@H]2S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H13F6NO4S/c1-28-13-9-7-11(8-10-13)14-15(30(26,27)18(22,23)24)16(29-25-14,17(19,20)21)12-5-3-2-4-6-12/h2-10,15H,1H3/t15-,16-/m0/s1
InChIKeyCOOIVCCLKYLVIV-HOTGVXAUSA-N
MW453.36 g/mol
LogP4.19
Rot. Bonds4

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

(4S,5R)-3-(4-methoxyphenyl)-5-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole (PubChem CID 73295001) has the molecular formula C18H13F6NO4S and a molecular weight of 453.36 g/mol. Its IUPAC name is (4S,5R)-3-(4-methoxyphenyl)-5-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name(4S,5R)-3-(4-methoxyphenyl)-5-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole
PubChem CID73295001
Molecular FormulaC18H13F6NO4S
Molecular Weight453.36 g/mol
Exact Mass453.05
IUPAC Name(4S,5R)-3-(4-methoxyphenyl)-5-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole
SMILESCOc1ccc(C2=NO[C@](c3ccccc3)(C(F)(F)F)[C@H]2S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H13F6NO4S/c1-28-13-9-7-11(8-10-13)14-15(30(26,27)18(22,23)24)16(29-25-14,17(19,20)21)12-5-3-2-4-6-12/h2-10,15H,1H3/t15-,16-/m0/s1
InChIKeyCOOIVCCLKYLVIV-HOTGVXAUSA-N
XLogP4.19
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R)-5-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole
CID 73295344
(4S,5R)-5-(furan-2-yl)-3-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole
CID 73294840
(4S,5S)-4-(4-methoxyphenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one
CID 102284704
1-[5-hydroxy-3-(4-methoxyphenyl)-4-phenyl-4H-1,2-oxazol-5-yl]cyclopropane-1-carboxylic acid
CID 140536855
5-(4-methoxyphenyl)-3-phenyl-3-(trifluoromethyl)pyrazole
CID 122396083
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
(4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 95988226
(4R,5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 95988225
(4R,5S)-3-(4-methoxyphenyl)-5-methyl-4-phenyl-4,5-dihydro-1,2-oxazole
CID 71398426
(5S)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 1364720
3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 2881249
(3R,4'R)-3',4'-bis(4-methoxyphenyl)spiro[1-benzofuran-3,5'-4H-1,2-oxazole]-2-one
CID 102154957

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(4-methoxyphenyl)-5-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole?
The IUPAC name of (4S,5R)-3-(4-methoxyphenyl)-5-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole (CID 73295001) is (4S,5R)-3-(4-methoxyphenyl)-5-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole.
What is the SMILES notation for (4S,5R)-3-(4-methoxyphenyl)-5-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole?
The canonical SMILES for (4S,5R)-3-(4-methoxyphenyl)-5-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole is COc1ccc(C2=NO[C@](c3ccccc3)(C(F)(F)F)[C@H]2S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (4S,5R)-3-(4-methoxyphenyl)-5-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole?
The InChIKey is COOIVCCLKYLVIV-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H13F6NO4S/c1-28-13-9-7-11(8-10-13)14-15(30(26,27)18(22,23)24)16(29-25-14,17(19,20)21)12-5-3-2-4-6-12/h2-10,15H,1H3/t15-,16-/m0/s1.
What are the key properties of (4S,5R)-3-(4-methoxyphenyl)-5-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole?
(4S,5R)-3-(4-methoxyphenyl)-5-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole has a molecular weight of 453.36 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(4-methoxyphenyl)-5-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole is sourced from PubChem (CID 73295001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).