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

C33H27F6N3O6S — CID 90446979

IUPAC[4-[3-[5-[3-cyclopropyloxy-4-(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(OC3CC3)c2)o1
InChIInChI=1S/C33H27F6N3O6S/c1-16-40-29(33(37,38)39)14-42(16)25-8-4-18(20-11-24(34)23(15-43)28(13-20)49(3,44)45)10-22(25)30-31(46-17(2)41-30)19-5-9-26(48-32(35)36)27(12-19)47-21-6-7-21/h4-5,8-14,21,32,43H,6-7,15H2,1-3H3
InChIKeyZJECHPVIOJHLAF-UHFFFAOYSA-N
MW707.65 g/mol
LogP7.67
Rot. Bonds10

About [4-[3-[5-[3-cyclopropyloxy-4-(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-cyclopropyloxy-4-(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 90446979) has the molecular formula C33H27F6N3O6S and a molecular weight of 707.65 g/mol. Its IUPAC name is [4-[3-[5-[3-cyclopropyloxy-4-(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-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
PubChem CID90446979
Molecular FormulaC33H27F6N3O6S
Molecular Weight707.65 g/mol
Exact Mass707.15
IUPAC Name[4-[3-[5-[3-cyclopropyloxy-4-(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(OC3CC3)c2)o1
InChIInChI=1S/C33H27F6N3O6S/c1-16-40-29(33(37,38)39)14-42(16)25-8-4-18(20-11-24(34)23(15-43)28(13-20)49(3,44)45)10-22(25)30-31(46-17(2)41-30)19-5-9-26(48-32(35)36)27(12-19)47-21-6-7-21/h4-5,8-14,21,32,43H,6-7,15H2,1-3H3
InChIKeyZJECHPVIOJHLAF-UHFFFAOYSA-N
XLogP7.67
TPSA116.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.65
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-[3-cyclopropyloxy-4-(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-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (CID 90446979) is [4-[3-[5-[3-cyclopropyloxy-4-(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-cyclopropyloxy-4-(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-cyclopropyloxy-4-(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(OC3CC3)c2)o1.
What is the InChIKey of [4-[3-[5-[3-cyclopropyloxy-4-(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 ZJECHPVIOJHLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F6N3O6S/c1-16-40-29(33(37,38)39)14-42(16)25-8-4-18(20-11-24(34)23(15-43)28(13-20)49(3,44)45)10-22(25)30-31(46-17(2)41-30)19-5-9-26(48-32(35)36)27(12-19)47-21-6-7-21/h4-5,8-14,21,32,43H,6-7,15H2,1-3H3.
What are the key properties of [4-[3-[5-[3-cyclopropyloxy-4-(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-cyclopropyloxy-4-(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 707.65 g/mol, XLogP of 7.67, 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-cyclopropyloxy-4-(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 90446979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).