2-[5-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-N,N-dimethylethanamine

C32H31F3N4O4S — CID 122628042

IUPAC2-[5-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-N,N-dimethylethanamine
SMILESCc1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-c2oc(CCN(C)C)nc2-c2ccc(OC(F)(F)F)cc2)c(C)n1
InChIInChI=1S/C32H31F3N4O4S/c1-20-19-39(21(2)36-20)28-14-11-24(23-7-6-8-26(17-23)44(5,40)41)18-27(28)31-30(37-29(42-31)15-16-38(3)4)22-9-12-25(13-10-22)43-32(33,34)35/h6-14,17-19H,15-16H2,1-5H3
InChIKeyXCPCOKLTHPGEDY-UHFFFAOYSA-N
MW624.69 g/mol
LogP6.88
Rot. Bonds9

About 2-[5-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-N,N-dimethylethanamine

2-[5-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-N,N-dimethylethanamine (PubChem CID 122628042) has the molecular formula C32H31F3N4O4S and a molecular weight of 624.69 g/mol. Its IUPAC name is 2-[5-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-N,N-dimethylethanamine
PubChem CID122628042
Molecular FormulaC32H31F3N4O4S
Molecular Weight624.69 g/mol
Exact Mass624.20
IUPAC Name2-[5-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-N,N-dimethylethanamine
SMILESCc1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-c2oc(CCN(C)C)nc2-c2ccc(OC(F)(F)F)cc2)c(C)n1
InChIInChI=1S/C32H31F3N4O4S/c1-20-19-39(21(2)36-20)28-14-11-24(23-7-6-8-26(17-23)44(5,40)41)18-27(28)31-30(37-29(42-31)15-16-38(3)4)22-9-12-25(13-10-22)43-32(33,34)35/h6-14,17-19H,15-16H2,1-5H3
InChIKeyXCPCOKLTHPGEDY-UHFFFAOYSA-N
XLogP6.88
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-N,N-dimethylethanamine (CID 122628042) is 2-[5-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-N,N-dimethylethanamine is Cc1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-c2oc(CCN(C)C)nc2-c2ccc(OC(F)(F)F)cc2)c(C)n1.
What is the InChIKey of 2-[5-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-N,N-dimethylethanamine?
The InChIKey is XCPCOKLTHPGEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O4S/c1-20-19-39(21(2)36-20)28-14-11-24(23-7-6-8-26(17-23)44(5,40)41)18-27(28)31-30(37-29(42-31)15-16-38(3)4)22-9-12-25(13-10-22)43-32(33,34)35/h6-14,17-19H,15-16H2,1-5H3.
What are the key properties of 2-[5-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-N,N-dimethylethanamine?
2-[5-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-N,N-dimethylethanamine has a molecular weight of 624.69 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 122628042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).