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

C32H27F4N3O4S — CID 90447017

IUPAC[4-[3-[5-(2,3-dihydro-1H-inden-5-yl)-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(-c2ccc3c(c2)CCC3)o1
InChIInChI=1S/C32H27F4N3O4S/c1-17-37-29(32(34,35)36)15-39(17)27-10-9-21(23-13-26(33)25(16-40)28(14-23)44(3,41)42)12-24(27)30-31(43-18(2)38-30)22-8-7-19-5-4-6-20(19)11-22/h7-15,40H,4-6,16H2,1-3H3
InChIKeyJOSQIIFMYVGKCA-UHFFFAOYSA-N
MW625.64 g/mol
LogP7.02
Rot. Bonds6

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

[4-[3-[5-(2,3-dihydro-1H-inden-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (PubChem CID 90447017) has the molecular formula C32H27F4N3O4S and a molecular weight of 625.64 g/mol. Its IUPAC name is [4-[3-[5-(2,3-dihydro-1H-inden-5-yl)-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-(2,3-dihydro-1H-inden-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
PubChem CID90447017
Molecular FormulaC32H27F4N3O4S
Molecular Weight625.64 g/mol
Exact Mass625.17
IUPAC Name[4-[3-[5-(2,3-dihydro-1H-inden-5-yl)-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(-c2ccc3c(c2)CCC3)o1
InChIInChI=1S/C32H27F4N3O4S/c1-17-37-29(32(34,35)36)15-39(17)27-10-9-21(23-13-26(33)25(16-40)28(14-23)44(3,41)42)12-24(27)30-31(43-18(2)38-30)22-8-7-19-5-4-6-20(19)11-22/h7-15,40H,4-6,16H2,1-3H3
InChIKeyJOSQIIFMYVGKCA-UHFFFAOYSA-N
XLogP7.02
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.64
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[3-[5-(2,3-dihydro-1H-inden-5-yl)-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-(2,3-dihydro-1H-inden-5-yl)-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-(2,3-dihydro-1H-inden-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (CID 90447017) is [4-[3-[5-(2,3-dihydro-1H-inden-5-yl)-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-(2,3-dihydro-1H-inden-5-yl)-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-(2,3-dihydro-1H-inden-5-yl)-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(-c2ccc3c(c2)CCC3)o1.
What is the InChIKey of [4-[3-[5-(2,3-dihydro-1H-inden-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
The InChIKey is JOSQIIFMYVGKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F4N3O4S/c1-17-37-29(32(34,35)36)15-39(17)27-10-9-21(23-13-26(33)25(16-40)28(14-23)44(3,41)42)12-24(27)30-31(43-18(2)38-30)22-8-7-19-5-4-6-20(19)11-22/h7-15,40H,4-6,16H2,1-3H3.
What are the key properties of [4-[3-[5-(2,3-dihydro-1H-inden-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
[4-[3-[5-(2,3-dihydro-1H-inden-5-yl)-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 625.64 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[5-(2,3-dihydro-1H-inden-5-yl)-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 90447017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).