5-[4-(1,3-difluoropropan-2-yloxy)-3-fluorophenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole

C31H25F6N3O4S — CID 90447027

IUPAC5-[4-(1,3-difluoropropan-2-yloxy)-3-fluorophenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
SMILESCc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(OC(CF)CF)c(F)c2)o1
InChIInChI=1S/C31H25F6N3O4S/c1-17-38-28(31(35,36)37)16-40(17)26-9-7-20(19-5-4-6-23(11-19)45(3,41)42)12-24(26)29-30(43-18(2)39-29)21-8-10-27(25(34)13-21)44-22(14-32)15-33/h4-13,16,22H,14-15H2,1-3H3
InChIKeyGUCPRORELOCRFH-UHFFFAOYSA-N
MW649.61 g/mol
LogP7.73
Rot. Bonds9

About 5-[4-(1,3-difluoropropan-2-yloxy)-3-fluorophenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole

5-[4-(1,3-difluoropropan-2-yloxy)-3-fluorophenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole (PubChem CID 90447027) has the molecular formula C31H25F6N3O4S and a molecular weight of 649.61 g/mol. Its IUPAC name is 5-[4-(1,3-difluoropropan-2-yloxy)-3-fluorophenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name5-[4-(1,3-difluoropropan-2-yloxy)-3-fluorophenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
PubChem CID90447027
Molecular FormulaC31H25F6N3O4S
Molecular Weight649.61 g/mol
Exact Mass649.15
IUPAC Name5-[4-(1,3-difluoropropan-2-yloxy)-3-fluorophenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
SMILESCc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(OC(CF)CF)c(F)c2)o1
InChIInChI=1S/C31H25F6N3O4S/c1-17-38-28(31(35,36)37)16-40(17)26-9-7-20(19-5-4-6-23(11-19)45(3,41)42)12-24(26)29-30(43-18(2)39-29)21-8-10-27(25(34)13-21)44-22(14-32)15-33/h4-13,16,22H,14-15H2,1-3H3
InChIKeyGUCPRORELOCRFH-UHFFFAOYSA-N
XLogP7.73
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.61
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-difluoropropan-2-yloxy)-3-fluorophenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
The IUPAC name of 5-[4-(1,3-difluoropropan-2-yloxy)-3-fluorophenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole (CID 90447027) is 5-[4-(1,3-difluoropropan-2-yloxy)-3-fluorophenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 5-[4-(1,3-difluoropropan-2-yloxy)-3-fluorophenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 5-[4-(1,3-difluoropropan-2-yloxy)-3-fluorophenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole is Cc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(OC(CF)CF)c(F)c2)o1.
What is the InChIKey of 5-[4-(1,3-difluoropropan-2-yloxy)-3-fluorophenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
The InChIKey is GUCPRORELOCRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F6N3O4S/c1-17-38-28(31(35,36)37)16-40(17)26-9-7-20(19-5-4-6-23(11-19)45(3,41)42)12-24(26)29-30(43-18(2)39-29)21-8-10-27(25(34)13-21)44-22(14-32)15-33/h4-13,16,22H,14-15H2,1-3H3.
What are the key properties of 5-[4-(1,3-difluoropropan-2-yloxy)-3-fluorophenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
5-[4-(1,3-difluoropropan-2-yloxy)-3-fluorophenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole has a molecular weight of 649.61 g/mol, XLogP of 7.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-difluoropropan-2-yloxy)-3-fluorophenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 90447027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).