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

C33H20Cl2F3N5O3 — CID 139231987

IUPAC1,3-bis[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(Cc2cc(-c3ccc(Cl)cc3)no2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C33H20Cl2F3N5O3/c34-22-10-6-20(7-11-22)28-14-24(45-40-28)17-42-30-26(33(36,37)38)16-27(19-4-2-1-3-5-19)39-31(30)43(32(42)44)18-25-15-29(41-46-25)21-8-12-23(35)13-9-21/h1-16H,17-18H2
InChIKeyPVFUGAPZBYLWLY-UHFFFAOYSA-N
MW662.46 g/mol
LogP8.60
Rot. Bonds7

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

1,3-bis[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (PubChem CID 139231987) has the molecular formula C33H20Cl2F3N5O3 and a molecular weight of 662.46 g/mol. Its IUPAC name is 1,3-bis[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1,3-bis[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
PubChem CID139231987
Molecular FormulaC33H20Cl2F3N5O3
Molecular Weight662.46 g/mol
Exact Mass661.09
IUPAC Name1,3-bis[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(Cc2cc(-c3ccc(Cl)cc3)no2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C33H20Cl2F3N5O3/c34-22-10-6-20(7-11-22)28-14-24(45-40-28)17-42-30-26(33(36,37)38)16-27(19-4-2-1-3-5-19)39-31(30)43(32(42)44)18-25-15-29(41-46-25)21-8-12-23(35)13-9-21/h1-16H,17-18H2
InChIKeyPVFUGAPZBYLWLY-UHFFFAOYSA-N
XLogP8.60
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.46
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[3-(4-Chlorophenyl)-1,2-oxazol-5-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 127047571
3-(4-Chlorophenyl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]isoxazole
CID 15986473
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
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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1,3-bis[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (CID 139231987) is 1,3-bis[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1,3-bis[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1,3-bis[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is O=c1n(Cc2cc(-c3ccc(Cl)cc3)no2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 1,3-bis[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The InChIKey is PVFUGAPZBYLWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20Cl2F3N5O3/c34-22-10-6-20(7-11-22)28-14-24(45-40-28)17-42-30-26(33(36,37)38)16-27(19-4-2-1-3-5-19)39-31(30)43(32(42)44)18-25-15-29(41-46-25)21-8-12-23(35)13-9-21/h1-16H,17-18H2.
What are the key properties of 1,3-bis[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
1,3-bis[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one has a molecular weight of 662.46 g/mol, XLogP of 8.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 139231987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).