4-iodo-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-oxazole;2-methyl-2-[[(1S,3R)-3-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid

C40H47F6IN2O6 — CID 158628884

IUPAC4-iodo-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-oxazole;2-methyl-2-[[(1S,3R)-3-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
SMILESCC(C)c1oc(-c2ccc(C(F)(F)F)cc2)nc1COC[C@@H]1CCC[C@H](COC(C)(C)C(=O)O)C1.Cc1cc(C(F)(F)F)ccc1-c1nc(I)c(C(C)C)o1
InChIInChI=1S/C26H34F3NO5.C14H13F3INO/c1-16(2)22-21(30-23(35-22)19-8-10-20(11-9-19)26(27,28)29)15-33-13-17-6-5-7-18(12-17)14-34-25(3,4)24(31)32;1-7(2)11-12(18)19-13(20-11)10-5-4-9(6-8(10)3)14(15,16)17/h8-11,16-18H,5-7,12-15H2,1-4H3,(H,31,32);4-7H,1-3H3/t17-,18+;/m1./s1
InChIKeyHYYCKKVYWBNYJO-URBRKQAFSA-N
MW892.72 g/mol
LogP12.08
Rot. Bonds12

About 4-iodo-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-oxazole;2-methyl-2-[[(1S,3R)-3-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid

4-iodo-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-oxazole;2-methyl-2-[[(1S,3R)-3-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid (PubChem CID 158628884) has the molecular formula C40H47F6IN2O6 and a molecular weight of 892.72 g/mol. Its IUPAC name is 4-iodo-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-oxazole;2-methyl-2-[[(1S,3R)-3-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid.

Molecular Properties

Compound Name4-iodo-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-oxazole;2-methyl-2-[[(1S,3R)-3-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
PubChem CID158628884
Molecular FormulaC40H47F6IN2O6
Molecular Weight892.72 g/mol
Exact Mass892.24
IUPAC Name4-iodo-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-oxazole;2-methyl-2-[[(1S,3R)-3-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
SMILESCC(C)c1oc(-c2ccc(C(F)(F)F)cc2)nc1COC[C@@H]1CCC[C@H](COC(C)(C)C(=O)O)C1.Cc1cc(C(F)(F)F)ccc1-c1nc(I)c(C(C)C)o1
InChIInChI=1S/C26H34F3NO5.C14H13F3INO/c1-16(2)22-21(30-23(35-22)19-8-10-20(11-9-19)26(27,28)29)15-33-13-17-6-5-7-18(12-17)14-34-25(3,4)24(31)32;1-7(2)11-12(18)19-13(20-11)10-5-4-9(6-8(10)3)14(15,16)17/h8-11,16-18H,5-7,12-15H2,1-4H3,(H,31,32);4-7H,1-3H3/t17-,18+;/m1./s1
InChIKeyHYYCKKVYWBNYJO-URBRKQAFSA-N
XLogP12.08
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.72
LogP ≤ 512.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-iodo-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-oxazole;2-methyl-2-[[(1S,3R)-3-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid with MolForge

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Related Compounds

2-(3,4-dimethylphenyl)-4-(iodomethyl)-5-propan-2-yl-1,3-oxazole;2-[[(1S,3R)-3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 69021977
2-methyl-2-[[(1R,3S)-3-[(2-naphthalen-2-yl-5-propan-2-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]propanoic acid
CID 11518603
2-methyl-2-[[(1S,3R)-3-[[5-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
CID 162581985
2-[[3-[[5-cyclohexyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 58934249
5-ethyl-4-(iodomethyl)-2-naphthalen-2-yl-1,3-oxazole;2-[[(1R,3S)-3-[(5-ethyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 69021677
2-methyl-2-[[3-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]propanoic acid
CID 69242967
2-[[(1S,3R)-3-[[2-(4-tert-butylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 69024838
2-[[(1R,3S)-3-[[2-(4-tert-butylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 69022790
2-[[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 11589732
2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
CID 58934250
2-[[(1R,3S)-3-[[5-ethyl-2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 67214865
2-methyl-2-[[3-[(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid
CID 73031542

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-oxazole;2-methyl-2-[[(1S,3R)-3-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid?
The IUPAC name of 4-iodo-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-oxazole;2-methyl-2-[[(1S,3R)-3-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid (CID 158628884) is 4-iodo-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-oxazole;2-methyl-2-[[(1S,3R)-3-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid.
What is the SMILES notation for 4-iodo-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-oxazole;2-methyl-2-[[(1S,3R)-3-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid?
The canonical SMILES for 4-iodo-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-oxazole;2-methyl-2-[[(1S,3R)-3-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid is CC(C)c1oc(-c2ccc(C(F)(F)F)cc2)nc1COC[C@@H]1CCC[C@H](COC(C)(C)C(=O)O)C1.Cc1cc(C(F)(F)F)ccc1-c1nc(I)c(C(C)C)o1.
What is the InChIKey of 4-iodo-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-oxazole;2-methyl-2-[[(1S,3R)-3-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid?
The InChIKey is HYYCKKVYWBNYJO-URBRKQAFSA-N. The full InChI is InChI=1S/C26H34F3NO5.C14H13F3INO/c1-16(2)22-21(30-23(35-22)19-8-10-20(11-9-19)26(27,28)29)15-33-13-17-6-5-7-18(12-17)14-34-25(3,4)24(31)32;1-7(2)11-12(18)19-13(20-11)10-5-4-9(6-8(10)3)14(15,16)17/h8-11,16-18H,5-7,12-15H2,1-4H3,(H,31,32);4-7H,1-3H3/t17-,18+;/m1./s1.
What are the key properties of 4-iodo-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-oxazole;2-methyl-2-[[(1S,3R)-3-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid?
4-iodo-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-oxazole;2-methyl-2-[[(1S,3R)-3-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid has a molecular weight of 892.72 g/mol, XLogP of 12.08, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-oxazole;2-methyl-2-[[(1S,3R)-3-[[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid is sourced from PubChem (CID 158628884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).