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

C22H20ClF3N2O3 — CID 56683755

IUPAC3-chloro-2-[(dimethylamino)methyl]-6-methyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
SMILESCc1[nH]c(CN(C)C)c(Cl)c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H20ClF3N2O3/c1-13-19(21(29)20(23)18(27-13)12-28(2)3)14-4-6-15(7-5-14)30-16-8-10-17(11-9-16)31-22(24,25)26/h4-11H,12H2,1-3H3,(H,27,29)
InChIKeyMQPKDDYKZBIVRE-UHFFFAOYSA-N
MW452.86 g/mol
LogP5.76
Rot. Bonds6

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

3-chloro-2-[(dimethylamino)methyl]-6-methyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one (PubChem CID 56683755) has the molecular formula C22H20ClF3N2O3 and a molecular weight of 452.86 g/mol. Its IUPAC name is 3-chloro-2-[(dimethylamino)methyl]-6-methyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-chloro-2-[(dimethylamino)methyl]-6-methyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
PubChem CID56683755
Molecular FormulaC22H20ClF3N2O3
Molecular Weight452.86 g/mol
Exact Mass452.11
IUPAC Name3-chloro-2-[(dimethylamino)methyl]-6-methyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
SMILESCc1[nH]c(CN(C)C)c(Cl)c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H20ClF3N2O3/c1-13-19(21(29)20(23)18(27-13)12-28(2)3)14-4-6-15(7-5-14)30-16-8-10-17(11-9-16)31-22(24,25)26/h4-11H,12H2,1-3H3,(H,27,29)
InChIKeyMQPKDDYKZBIVRE-UHFFFAOYSA-N
XLogP5.76
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.86
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-2-[(dimethylamino)methyl]-6-methyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one with MolForge

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Related Compounds

5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
CID 161013775
sodium [5-chloro-6-methyl-4-oxo-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-2-yl]methyl hydrogen phosphate
CID 46897715
3-chloro-2,6-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-oxo-6-[4-(trifluoromethoxy)phenoxy]-1H-pyridin-3-yl]-1H-pyridin-4-one
CID 11847708
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-[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
3-chloro-5-[4-(3,5-dichlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one
CID 44531206
6-fluoro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
CID 86573311
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
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
ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate
CID 67607696

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(dimethylamino)methyl]-6-methyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one?
The IUPAC name of 3-chloro-2-[(dimethylamino)methyl]-6-methyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one (CID 56683755) is 3-chloro-2-[(dimethylamino)methyl]-6-methyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-chloro-2-[(dimethylamino)methyl]-6-methyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one?
The canonical SMILES for 3-chloro-2-[(dimethylamino)methyl]-6-methyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one is Cc1[nH]c(CN(C)C)c(Cl)c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-chloro-2-[(dimethylamino)methyl]-6-methyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one?
The InChIKey is MQPKDDYKZBIVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O3/c1-13-19(21(29)20(23)18(27-13)12-28(2)3)14-4-6-15(7-5-14)30-16-8-10-17(11-9-16)31-22(24,25)26/h4-11H,12H2,1-3H3,(H,27,29).
What are the key properties of 3-chloro-2-[(dimethylamino)methyl]-6-methyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one?
3-chloro-2-[(dimethylamino)methyl]-6-methyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one has a molecular weight of 452.86 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(dimethylamino)methyl]-6-methyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one is sourced from PubChem (CID 56683755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).