[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol

C30H22F5N3O6S — CID 90447084

IUPAC[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
SMILESCc1nc(-c2ccc3c(c2)OC(F)(F)O3)c(-c2cc(-c3ccc(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)o1
InChIInChI=1S/C30H22F5N3O6S/c1-15-36-26(29(31,32)33)13-38(15)22-8-6-17(18-4-5-20(14-39)25(12-18)45(3,40)41)10-21(22)28-27(37-16(2)42-28)19-7-9-23-24(11-19)44-30(34,35)43-23/h4-13,39H,14H2,1-3H3
InChIKeyLSKRCMHZHBVJJA-UHFFFAOYSA-N
MW647.58 g/mol
LogP6.71
Rot. Bonds6

About [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol

[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol (PubChem CID 90447084) has the molecular formula C30H22F5N3O6S and a molecular weight of 647.58 g/mol. Its IUPAC name is [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol.

Molecular Properties

Compound Name[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
PubChem CID90447084
Molecular FormulaC30H22F5N3O6S
Molecular Weight647.58 g/mol
Exact Mass647.11
IUPAC Name[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
SMILESCc1nc(-c2ccc3c(c2)OC(F)(F)O3)c(-c2cc(-c3ccc(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)o1
InChIInChI=1S/C30H22F5N3O6S/c1-15-36-26(29(31,32)33)13-38(15)22-8-6-17(18-4-5-20(14-39)25(12-18)45(3,40)41)10-21(22)28-27(37-16(2)42-28)19-7-9-23-24(11-19)44-30(34,35)43-23/h4-13,39H,14H2,1-3H3
InChIKeyLSKRCMHZHBVJJA-UHFFFAOYSA-N
XLogP6.71
TPSA116.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.58
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol?
The IUPAC name of [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol (CID 90447084) is [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol.
What is the SMILES notation for [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol?
The canonical SMILES for [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol is Cc1nc(-c2ccc3c(c2)OC(F)(F)O3)c(-c2cc(-c3ccc(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)o1.
What is the InChIKey of [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol?
The InChIKey is LSKRCMHZHBVJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F5N3O6S/c1-15-36-26(29(31,32)33)13-38(15)22-8-6-17(18-4-5-20(14-39)25(12-18)45(3,40)41)10-21(22)28-27(37-16(2)42-28)19-7-9-23-24(11-19)44-30(34,35)43-23/h4-13,39H,14H2,1-3H3.
What are the key properties of [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol?
[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol has a molecular weight of 647.58 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol is sourced from PubChem (CID 90447084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).