3-[3-[5-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide

C31H24F6N4O3 — CID 90446992

IUPAC3-[3-[5-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide
SMILESCc1nc(-c2cc(-c3cccc(C(=O)N(C)C)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(OC(F)F)c(F)c2)o1
InChIInChI=1S/C31H24F6N4O3/c1-16-38-26(31(35,36)37)15-41(16)24-10-8-19(18-6-5-7-21(12-18)29(42)40(3)4)13-22(24)27-28(43-17(2)39-27)20-9-11-25(23(32)14-20)44-30(33)34/h5-15,30H,1-4H3
InChIKeyRHYYWCFMLNAVOI-UHFFFAOYSA-N
MW614.55 g/mol
LogP7.94
Rot. Bonds7

About 3-[3-[5-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide

3-[3-[5-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide (PubChem CID 90446992) has the molecular formula C31H24F6N4O3 and a molecular weight of 614.55 g/mol. Its IUPAC name is 3-[3-[5-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-[5-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide
PubChem CID90446992
Molecular FormulaC31H24F6N4O3
Molecular Weight614.55 g/mol
Exact Mass614.18
IUPAC Name3-[3-[5-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide
SMILESCc1nc(-c2cc(-c3cccc(C(=O)N(C)C)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(OC(F)F)c(F)c2)o1
InChIInChI=1S/C31H24F6N4O3/c1-16-38-26(31(35,36)37)15-41(16)24-10-8-19(18-6-5-7-21(12-18)29(42)40(3)4)13-22(24)27-28(43-17(2)39-27)20-9-11-25(23(32)14-20)44-30(33)34/h5-15,30H,1-4H3
InChIKeyRHYYWCFMLNAVOI-UHFFFAOYSA-N
XLogP7.94
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-[5-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide (CID 90446992) is 3-[3-[5-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-[5-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-[5-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide is Cc1nc(-c2cc(-c3cccc(C(=O)N(C)C)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(OC(F)F)c(F)c2)o1.
What is the InChIKey of 3-[3-[5-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is RHYYWCFMLNAVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F6N4O3/c1-16-38-26(31(35,36)37)15-41(16)24-10-8-19(18-6-5-7-21(12-18)29(42)40(3)4)13-22(24)27-28(43-17(2)39-27)20-9-11-25(23(32)14-20)44-30(33)34/h5-15,30H,1-4H3.
What are the key properties of 3-[3-[5-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide?
3-[3-[5-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 614.55 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 90446992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).