2-[[4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenyl]methyl]-3-methyl-5H-imidazo[4,5-c]pyridin-4-one

C25H22F3N3O3 — CID 157480085

IUPAC2-[[4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenyl]methyl]-3-methyl-5H-imidazo[4,5-c]pyridin-4-one
SMILESCOc1ccc(C(F)(F)F)cc1CC(=O)Cc1ccc(Cc2nc3cc[nH]c(=O)c3n2C)cc1
InChIInChI=1S/C25H22F3N3O3/c1-31-22(30-20-9-10-29-24(33)23(20)31)12-16-5-3-15(4-6-16)11-19(32)14-17-13-18(25(26,27)28)7-8-21(17)34-2/h3-10,13H,11-12,14H2,1-2H3,(H,29,33)
InChIKeyBWBGXLFDQHCABX-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.23
Rot. Bonds7

About 2-[[4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenyl]methyl]-3-methyl-5H-imidazo[4,5-c]pyridin-4-one

2-[[4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenyl]methyl]-3-methyl-5H-imidazo[4,5-c]pyridin-4-one (PubChem CID 157480085) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is 2-[[4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenyl]methyl]-3-methyl-5H-imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-[[4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenyl]methyl]-3-methyl-5H-imidazo[4,5-c]pyridin-4-one
PubChem CID157480085
Molecular FormulaC25H22F3N3O3
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Name2-[[4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenyl]methyl]-3-methyl-5H-imidazo[4,5-c]pyridin-4-one
SMILESCOc1ccc(C(F)(F)F)cc1CC(=O)Cc1ccc(Cc2nc3cc[nH]c(=O)c3n2C)cc1
InChIInChI=1S/C25H22F3N3O3/c1-31-22(30-20-9-10-29-24(33)23(20)31)12-16-5-3-15(4-6-16)11-19(32)14-17-13-18(25(26,27)28)7-8-21(17)34-2/h3-10,13H,11-12,14H2,1-2H3,(H,29,33)
InChIKeyBWBGXLFDQHCABX-UHFFFAOYSA-N
XLogP4.23
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenyl]methyl]-3-methyl-5H-imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-[[4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenyl]methyl]-3-methyl-5H-imidazo[4,5-c]pyridin-4-one (CID 157480085) is 2-[[4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenyl]methyl]-3-methyl-5H-imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-[[4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenyl]methyl]-3-methyl-5H-imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-[[4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenyl]methyl]-3-methyl-5H-imidazo[4,5-c]pyridin-4-one is COc1ccc(C(F)(F)F)cc1CC(=O)Cc1ccc(Cc2nc3cc[nH]c(=O)c3n2C)cc1.
What is the InChIKey of 2-[[4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenyl]methyl]-3-methyl-5H-imidazo[4,5-c]pyridin-4-one?
The InChIKey is BWBGXLFDQHCABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c1-31-22(30-20-9-10-29-24(33)23(20)31)12-16-5-3-15(4-6-16)11-19(32)14-17-13-18(25(26,27)28)7-8-21(17)34-2/h3-10,13H,11-12,14H2,1-2H3,(H,29,33).
What are the key properties of 2-[[4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenyl]methyl]-3-methyl-5H-imidazo[4,5-c]pyridin-4-one?
2-[[4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenyl]methyl]-3-methyl-5H-imidazo[4,5-c]pyridin-4-one has a molecular weight of 469.46 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenyl]methyl]-3-methyl-5H-imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 157480085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).