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

C31H23F3N4O2 — CID 139231970

IUPAC3-benzyl-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESCc1ccc(-c2cc(Cn3c(=O)n(Cc4ccccc4)c4nc(-c5ccccc5)cc(C(F)(F)F)c43)on2)cc1
InChIInChI=1S/C31H23F3N4O2/c1-20-12-14-23(15-13-20)27-16-24(40-36-27)19-37-28-25(31(32,33)34)17-26(22-10-6-3-7-11-22)35-29(28)38(30(37)39)18-21-8-4-2-5-9-21/h2-17H,18-19H2,1H3
InChIKeyFCSZHVNMSINVKD-UHFFFAOYSA-N
MW540.55 g/mol
LogP6.94
Rot. Bonds6

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

3-benzyl-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (PubChem CID 139231970) has the molecular formula C31H23F3N4O2 and a molecular weight of 540.55 g/mol. Its IUPAC name is 3-benzyl-1-[[3-(4-methylphenyl)-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-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
PubChem CID139231970
Molecular FormulaC31H23F3N4O2
Molecular Weight540.55 g/mol
Exact Mass540.18
IUPAC Name3-benzyl-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESCc1ccc(-c2cc(Cn3c(=O)n(Cc4ccccc4)c4nc(-c5ccccc5)cc(C(F)(F)F)c43)on2)cc1
InChIInChI=1S/C31H23F3N4O2/c1-20-12-14-23(15-13-20)27-16-24(40-36-27)19-37-28-25(31(32,33)34)17-26(22-10-6-3-7-11-22)35-29(28)38(30(37)39)18-21-8-4-2-5-9-21/h2-17H,18-19H2,1H3
InChIKeyFCSZHVNMSINVKD-UHFFFAOYSA-N
XLogP6.94
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-Naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 127047572
US10617676, Example 8
CID 134489933
US10617676, Example 74
CID 134489973
US10617676, Example 571
CID 134490168
1,3-Dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione
CID 1257284
5-[5-Amino-6-[3-[4-(anilinomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one
CID 129057671
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-naphthalen-2-yl-1,2-oxazol-5-yl)methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231971

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[[3-(4-methylphenyl)-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-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (CID 139231970) is 3-benzyl-1-[[3-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is Cc1ccc(-c2cc(Cn3c(=O)n(Cc4ccccc4)c4nc(-c5ccccc5)cc(C(F)(F)F)c43)on2)cc1.
What is the InChIKey of 3-benzyl-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The InChIKey is FCSZHVNMSINVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N4O2/c1-20-12-14-23(15-13-20)27-16-24(40-36-27)19-37-28-25(31(32,33)34)17-26(22-10-6-3-7-11-22)35-29(28)38(30(37)39)18-21-8-4-2-5-9-21/h2-17H,18-19H2,1H3.
What are the key properties of 3-benzyl-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
3-benzyl-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one has a molecular weight of 540.55 g/mol, XLogP of 6.94, 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-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 139231970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).