1-[4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol

C31H25F6N3O5S — CID 90447018

IUPAC1-[4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol
SMILESCc1nc(C(F)(F)F)cn1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-c1nc(CC(C)O)oc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H25F6N3O5S/c1-17(41)13-27-39-28(29(44-27)19-7-10-22(11-8-19)45-31(35,36)37)24-15-21(20-5-4-6-23(14-20)46(3,42)43)9-12-25(24)40-16-26(30(32,33)34)38-18(40)2/h4-12,14-17,41H,13H2,1-3H3
InChIKeyUROKELBDTSXRGJ-UHFFFAOYSA-N
MW665.61 g/mol
LogP7.41
Rot. Bonds8

About 1-[4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol

1-[4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol (PubChem CID 90447018) has the molecular formula C31H25F6N3O5S and a molecular weight of 665.61 g/mol. Its IUPAC name is 1-[4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol
PubChem CID90447018
Molecular FormulaC31H25F6N3O5S
Molecular Weight665.61 g/mol
Exact Mass665.14
IUPAC Name1-[4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol
SMILESCc1nc(C(F)(F)F)cn1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-c1nc(CC(C)O)oc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H25F6N3O5S/c1-17(41)13-27-39-28(29(44-27)19-7-10-22(11-8-19)45-31(35,36)37)24-15-21(20-5-4-6-23(14-20)46(3,42)43)9-12-25(24)40-16-26(30(32,33)34)38-18(40)2/h4-12,14-17,41H,13H2,1-3H3
InChIKeyUROKELBDTSXRGJ-UHFFFAOYSA-N
XLogP7.41
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.61
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol?
The IUPAC name of 1-[4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol (CID 90447018) is 1-[4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol?
The canonical SMILES for 1-[4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol is Cc1nc(C(F)(F)F)cn1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-c1nc(CC(C)O)oc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol?
The InChIKey is UROKELBDTSXRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F6N3O5S/c1-17(41)13-27-39-28(29(44-27)19-7-10-22(11-8-19)45-31(35,36)37)24-15-21(20-5-4-6-23(14-20)46(3,42)43)9-12-25(24)40-16-26(30(32,33)34)38-18(40)2/h4-12,14-17,41H,13H2,1-3H3.
What are the key properties of 1-[4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol?
1-[4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol has a molecular weight of 665.61 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol is sourced from PubChem (CID 90447018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).