5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one

C40H30Cl2F6N2O8 — CID 161013775

IUPAC5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
SMILESCc1[nH]c(CO)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Cl.Cc1[nH]c(CO)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Cl
InChIInChI=1S/2C20H15ClF3NO4/c2*1-11-18(21)19(27)17(16(10-26)25-11)12-2-4-13(5-3-12)28-14-6-8-15(9-7-14)29-20(22,23)24/h2*2-9,26H,10H2,1H3,(H,25,27)
InChIKeyTXLOBEUEYPBFMW-UHFFFAOYSA-N
MW851.58 g/mol
LogP10.37
Rot. Bonds10

About 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one

5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one (PubChem CID 161013775) has the molecular formula C40H30Cl2F6N2O8 and a molecular weight of 851.58 g/mol. Its IUPAC name is 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
PubChem CID161013775
Molecular FormulaC40H30Cl2F6N2O8
Molecular Weight851.58 g/mol
Exact Mass850.13
IUPAC Name5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
SMILESCc1[nH]c(CO)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Cl.Cc1[nH]c(CO)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Cl
InChIInChI=1S/2C20H15ClF3NO4/c2*1-11-18(21)19(27)17(16(10-26)25-11)12-2-4-13(5-3-12)28-14-6-8-15(9-7-14)29-20(22,23)24/h2*2-9,26H,10H2,1H3,(H,25,27)
InChIKeyTXLOBEUEYPBFMW-UHFFFAOYSA-N
XLogP10.37
TPSA143.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.58
LogP ≤ 510.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

sodium [5-chloro-6-methyl-4-oxo-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-2-yl]methyl hydrogen phosphate
CID 46897715
3-chloro-2-[(dimethylamino)methyl]-6-methyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
CID 56683755
5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one
CID 46846947
argon;5-chloro-2-(hydroxyiminomethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
CID 161152145
3-chloro-2,6-dimethyl-5-[4-oxo-6-[4-(trifluoromethoxy)phenoxy]-1H-pyridin-3-yl]-1H-pyridin-4-one
CID 11847708
3-chloro-5-[4-(3,5-dichlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one
CID 44531206
3-bromo-4-methoxy-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine;3-chloro-2,6-dimethyl-5-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
CID 161211993
3-chloro-2,6-dimethyl-5-[4-[5-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophen-2-yl]phenyl]-1H-pyridin-4-one
CID 46846442
3-chloro-2,6-dimethyl-5-[4-[3-[methyl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one
CID 46846437
3-chloro-2,6-dimethyl-5-[4-[3-[propyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride
CID 68625848
2-(hydroxymethyl)-6-methyl-3-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-pyridin-4-one
CID 70825126
6-fluoro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
CID 86573311

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one?
The IUPAC name of 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one (CID 161013775) is 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one.
What is the SMILES notation for 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one?
The canonical SMILES for 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one is Cc1[nH]c(CO)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Cl.Cc1[nH]c(CO)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Cl.
What is the InChIKey of 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one?
The InChIKey is TXLOBEUEYPBFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H15ClF3NO4/c2*1-11-18(21)19(27)17(16(10-26)25-11)12-2-4-13(5-3-12)28-14-6-8-15(9-7-14)29-20(22,23)24/h2*2-9,26H,10H2,1H3,(H,25,27).
What are the key properties of 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one?
5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one has a molecular weight of 851.58 g/mol, XLogP of 10.37, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one is sourced from PubChem (CID 161013775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).