3-benzyl-1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one

C30H20BrF3N4O2 — CID 139231974

IUPAC3-benzyl-1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(Cc2ccccc2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C30H20BrF3N4O2/c31-22-13-11-21(12-14-22)26-15-23(40-36-26)18-37-27-24(30(32,33)34)16-25(20-9-5-2-6-10-20)35-28(27)38(29(37)39)17-19-7-3-1-4-8-19/h1-16H,17-18H2
InChIKeyUHXRQYPUEXHGST-UHFFFAOYSA-N
MW605.41 g/mol
LogP7.40
Rot. Bonds6

About 3-benzyl-1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one

3-benzyl-1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (PubChem CID 139231974) has the molecular formula C30H20BrF3N4O2 and a molecular weight of 605.41 g/mol. Its IUPAC name is 3-benzyl-1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-benzyl-1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
PubChem CID139231974
Molecular FormulaC30H20BrF3N4O2
Molecular Weight605.41 g/mol
Exact Mass604.07
IUPAC Name3-benzyl-1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(Cc2ccccc2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C30H20BrF3N4O2/c31-22-13-11-21(12-14-22)26-15-23(40-36-26)18-37-27-24(30(32,33)34)16-25(20-9-5-2-6-10-20)35-28(27)38(29(37)39)17-19-7-3-1-4-8-19/h1-16H,17-18H2
InChIKeyUHXRQYPUEXHGST-UHFFFAOYSA-N
XLogP7.40
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.41
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-(4-Bromophenyl)-1,2-oxazol-5-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 127046776
1-[[3-(4-Methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-3-propyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231965
1-[(3-Naphthalen-2-yl-1,2-oxazol-5-yl)methyl]-5-phenyl-3-propyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231966
1-[[3-(2,4-Difluorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-3-propyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231967
1-[[3-(4-Chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-3-propyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231968
1-[[3-(4-Bromophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-3-propyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231969
3-Benzyl-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231970
3-Benzyl-1-[(3-naphthalen-2-yl-1,2-oxazol-5-yl)methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231971
3-Benzyl-1-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231972
3-Benzyl-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231973
1-[[3-(4-Bromophenyl)-1,2-oxazol-5-yl]methyl]-3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231977
1,3-Bis[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231985

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-benzyl-1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (CID 139231974) is 3-benzyl-1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-benzyl-1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-benzyl-1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is O=c1n(Cc2ccccc2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 3-benzyl-1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The InChIKey is UHXRQYPUEXHGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BrF3N4O2/c31-22-13-11-21(12-14-22)26-15-23(40-36-26)18-37-27-24(30(32,33)34)16-25(20-9-5-2-6-10-20)35-28(27)38(29(37)39)17-19-7-3-1-4-8-19/h1-16H,17-18H2.
What are the key properties of 3-benzyl-1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
3-benzyl-1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one has a molecular weight of 605.41 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 139231974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).