5-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole

C28H21F5N4O4S — CID 90446977

IUPAC5-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
SMILESCc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2cccnc2OC(F)F)o1
InChIInChI=1S/C28H21F5N4O4S/c1-15-35-23(28(31,32)33)14-37(15)22-10-9-18(17-6-4-7-19(12-17)42(3,38)39)13-21(22)24-25(40-16(2)36-24)20-8-5-11-34-26(20)41-27(29)30/h4-14,27H,1-3H3
InChIKeyHIFHVYOJPUQIKP-UHFFFAOYSA-N
MW604.56 g/mol
LogP6.90
Rot. Bonds7

About 5-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole

5-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole (PubChem CID 90446977) has the molecular formula C28H21F5N4O4S and a molecular weight of 604.56 g/mol. Its IUPAC name is 5-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name5-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
PubChem CID90446977
Molecular FormulaC28H21F5N4O4S
Molecular Weight604.56 g/mol
Exact Mass604.12
IUPAC Name5-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
SMILESCc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2cccnc2OC(F)F)o1
InChIInChI=1S/C28H21F5N4O4S/c1-15-35-23(28(31,32)33)14-37(15)22-10-9-18(17-6-4-7-19(12-17)42(3,38)39)13-21(22)24-25(40-16(2)36-24)20-8-5-11-34-26(20)41-27(29)30/h4-14,27H,1-3H3
InChIKeyHIFHVYOJPUQIKP-UHFFFAOYSA-N
XLogP6.90
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.56
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
The IUPAC name of 5-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole (CID 90446977) is 5-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 5-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 5-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole is Cc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2cccnc2OC(F)F)o1.
What is the InChIKey of 5-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
The InChIKey is HIFHVYOJPUQIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5N4O4S/c1-15-35-23(28(31,32)33)14-37(15)22-10-9-18(17-6-4-7-19(12-17)42(3,38)39)13-21(22)24-25(40-16(2)36-24)20-8-5-11-34-26(20)41-27(29)30/h4-14,27H,1-3H3.
What are the key properties of 5-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
5-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole has a molecular weight of 604.56 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 90446977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).