[2-methylsulfonyl-4-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-[2-propyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]phenyl]phenyl]methanol

C32H27F6N3O5S — CID 78319105

IUPAC[2-methylsulfonyl-4-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-[2-propyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]phenyl]phenyl]methanol
SMILESCCCc1nc(-c2cc(-c3ccc(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C32H27F6N3O5S/c1-4-5-28-40-29(30(45-28)19-8-11-23(12-9-19)46-32(36,37)38)24-14-20(21-6-7-22(17-42)26(15-21)47(3,43)44)10-13-25(24)41-16-27(31(33,34)35)39-18(41)2/h6-16,42H,4-5,17H2,1-3H3
InChIKeyUHVHUYDZHFTJOS-UHFFFAOYSA-N
MW679.64 g/mol
LogP7.94
Rot. Bonds9

About [2-methylsulfonyl-4-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-[2-propyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]phenyl]phenyl]methanol

[2-methylsulfonyl-4-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-[2-propyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]phenyl]phenyl]methanol (PubChem CID 78319105) has the molecular formula C32H27F6N3O5S and a molecular weight of 679.64 g/mol. Its IUPAC name is [2-methylsulfonyl-4-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-[2-propyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]phenyl]phenyl]methanol.

Molecular Properties

Compound Name[2-methylsulfonyl-4-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-[2-propyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]phenyl]phenyl]methanol
PubChem CID78319105
Molecular FormulaC32H27F6N3O5S
Molecular Weight679.64 g/mol
Exact Mass679.16
IUPAC Name[2-methylsulfonyl-4-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-[2-propyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]phenyl]phenyl]methanol
SMILESCCCc1nc(-c2cc(-c3ccc(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C32H27F6N3O5S/c1-4-5-28-40-29(30(45-28)19-8-11-23(12-9-19)46-32(36,37)38)24-14-20(21-6-7-22(17-42)26(15-21)47(3,43)44)10-13-25(24)41-16-27(31(33,34)35)39-18(41)2/h6-16,42H,4-5,17H2,1-3H3
InChIKeyUHVHUYDZHFTJOS-UHFFFAOYSA-N
XLogP7.94
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.64
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-methylsulfonyl-4-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-[2-propyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]phenyl]phenyl]methanol?
The IUPAC name of [2-methylsulfonyl-4-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-[2-propyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]phenyl]phenyl]methanol (CID 78319105) is [2-methylsulfonyl-4-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-[2-propyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]phenyl]phenyl]methanol.
What is the SMILES notation for [2-methylsulfonyl-4-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-[2-propyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]phenyl]phenyl]methanol?
The canonical SMILES for [2-methylsulfonyl-4-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-[2-propyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]phenyl]phenyl]methanol is CCCc1nc(-c2cc(-c3ccc(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(OC(F)(F)F)cc2)o1.
What is the InChIKey of [2-methylsulfonyl-4-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-[2-propyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]phenyl]phenyl]methanol?
The InChIKey is UHVHUYDZHFTJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F6N3O5S/c1-4-5-28-40-29(30(45-28)19-8-11-23(12-9-19)46-32(36,37)38)24-14-20(21-6-7-22(17-42)26(15-21)47(3,43)44)10-13-25(24)41-16-27(31(33,34)35)39-18(41)2/h6-16,42H,4-5,17H2,1-3H3.
What are the key properties of [2-methylsulfonyl-4-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-[2-propyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]phenyl]phenyl]methanol?
[2-methylsulfonyl-4-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-[2-propyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]phenyl]phenyl]methanol has a molecular weight of 679.64 g/mol, XLogP of 7.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylsulfonyl-4-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-[2-propyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]phenyl]phenyl]methanol is sourced from PubChem (CID 78319105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).