[4-[3-[5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol

C31H23F8N3O6S — CID 90447007

IUPAC[4-[3-[5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
SMILESCc1nc(-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(OC(F)F)c(OC(F)F)c2)o1
InChIInChI=1S/C31H23F8N3O6S/c1-14-40-26(31(37,38)39)12-42(14)22-6-4-16(18-9-21(32)20(13-43)25(11-18)49(3,44)45)8-19(22)27-28(46-15(2)41-27)17-5-7-23(47-29(33)34)24(10-17)48-30(35)36/h4-12,29-30,43H,13H2,1-3H3
InChIKeyBVHAHUMFCPTXMK-UHFFFAOYSA-N
MW717.59 g/mol
LogP7.73
Rot. Bonds10

About [4-[3-[5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol

[4-[3-[5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (PubChem CID 90447007) has the molecular formula C31H23F8N3O6S and a molecular weight of 717.59 g/mol. Its IUPAC name is [4-[3-[5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol.

Molecular Properties

Compound Name[4-[3-[5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
PubChem CID90447007
Molecular FormulaC31H23F8N3O6S
Molecular Weight717.59 g/mol
Exact Mass717.12
IUPAC Name[4-[3-[5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
SMILESCc1nc(-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(OC(F)F)c(OC(F)F)c2)o1
InChIInChI=1S/C31H23F8N3O6S/c1-14-40-26(31(37,38)39)12-42(14)22-6-4-16(18-9-21(32)20(13-43)25(11-18)49(3,44)45)8-19(22)27-28(46-15(2)41-27)17-5-7-23(47-29(33)34)24(10-17)48-30(35)36/h4-12,29-30,43H,13H2,1-3H3
InChIKeyBVHAHUMFCPTXMK-UHFFFAOYSA-N
XLogP7.73
TPSA116.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.59
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[3-[5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
The IUPAC name of [4-[3-[5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (CID 90447007) is [4-[3-[5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol.
What is the SMILES notation for [4-[3-[5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
The canonical SMILES for [4-[3-[5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol is Cc1nc(-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(OC(F)F)c(OC(F)F)c2)o1.
What is the InChIKey of [4-[3-[5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
The InChIKey is BVHAHUMFCPTXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F8N3O6S/c1-14-40-26(31(37,38)39)12-42(14)22-6-4-16(18-9-21(32)20(13-43)25(11-18)49(3,44)45)8-19(22)27-28(46-15(2)41-27)17-5-7-23(47-29(33)34)24(10-17)48-30(35)36/h4-12,29-30,43H,13H2,1-3H3.
What are the key properties of [4-[3-[5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
[4-[3-[5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol has a molecular weight of 717.59 g/mol, XLogP of 7.73, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol is sourced from PubChem (CID 90447007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).