5-chloro-2-[[4-fluoro-2-(trideuteriomethoxy)phenyl]methyl]-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide

C21H15ClF4N2O3 — CID 166071798

IUPAC5-chloro-2-[[4-fluoro-2-(trideuteriomethoxy)phenyl]methyl]-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide
SMILES[2H]C([2H])([2H])Oc1cc(F)ccc1Cc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cc[nH]c(=O)c1
InChIInChI=1S/C21H15ClF4N2O3/c1-31-18-8-13(23)3-2-11(18)6-12-7-16(21(24,25)26)17(22)10-15(12)20(30)28-14-4-5-27-19(29)9-14/h2-5,7-10H,6H2,1H3,(H2,27,28,29,30)/i1D3
InChIKeyHTFVXNOMYNUQFH-FIBGUPNXSA-N
MW457.83 g/mol
LogP5.04
Rot. Bonds6

About 5-chloro-2-[[4-fluoro-2-(trideuteriomethoxy)phenyl]methyl]-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide

5-chloro-2-[[4-fluoro-2-(trideuteriomethoxy)phenyl]methyl]-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide (PubChem CID 166071798) has the molecular formula C21H15ClF4N2O3 and a molecular weight of 457.83 g/mol. Its IUPAC name is 5-chloro-2-[[4-fluoro-2-(trideuteriomethoxy)phenyl]methyl]-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-chloro-2-[[4-fluoro-2-(trideuteriomethoxy)phenyl]methyl]-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide
PubChem CID166071798
Molecular FormulaC21H15ClF4N2O3
Molecular Weight457.83 g/mol
Exact Mass457.09
IUPAC Name5-chloro-2-[[4-fluoro-2-(trideuteriomethoxy)phenyl]methyl]-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide
SMILES[2H]C([2H])([2H])Oc1cc(F)ccc1Cc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cc[nH]c(=O)c1
InChIInChI=1S/C21H15ClF4N2O3/c1-31-18-8-13(23)3-2-11(18)6-12-7-16(21(24,25)26)17(22)10-15(12)20(30)28-14-4-5-27-19(29)9-14/h2-5,7-10H,6H2,1H3,(H2,27,28,29,30)/i1D3
InChIKeyHTFVXNOMYNUQFH-FIBGUPNXSA-N
XLogP5.04
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.83
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[(2-ethyl-4-fluorophenyl)methyl]-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide
CID 154659082
5-chloro-2-(4-fluoro-2-propan-2-ylphenoxy)-N-(2-oxo-1H-pyridin-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 177358502
2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 177357924
5-fluoro-N-(2-oxo-1H-pyridin-4-yl)-2-(4-propan-2-ylphenoxy)benzamide
CID 78320582
2-[2-(3-amino-3-oxopropyl)-4-fluorophenoxy]-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide
CID 175359905
2-(2,4-difluorophenoxy)-4-(fluoromethyl)-N-(2-oxo-1H-pyridin-4-yl)benzamide
CID 118350357
2-(4-chloro-2-fluorophenoxy)-N-(2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)benzamide
CID 78323102
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 17168217
2-fluoro-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide;hydrobromide
CID 118126608
5-chloro-N-(2-methylsulfanyl-4-pyridinyl)-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzamide
CID 170784642
4-chloro-2-fluorophenol;2-(4-chloro-2-fluorophenoxy)-N-(2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)benzamide
CID 160785317
N-(2-oxo-1H-pyridin-4-yl)-2-(4,4,4-trifluorobutoxy)-5-(trifluoromethyl)benzamide
CID 90302339

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-fluoro-2-(trideuteriomethoxy)phenyl]methyl]-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 5-chloro-2-[[4-fluoro-2-(trideuteriomethoxy)phenyl]methyl]-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide (CID 166071798) is 5-chloro-2-[[4-fluoro-2-(trideuteriomethoxy)phenyl]methyl]-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-chloro-2-[[4-fluoro-2-(trideuteriomethoxy)phenyl]methyl]-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 5-chloro-2-[[4-fluoro-2-(trideuteriomethoxy)phenyl]methyl]-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide is [2H]C([2H])([2H])Oc1cc(F)ccc1Cc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cc[nH]c(=O)c1.
What is the InChIKey of 5-chloro-2-[[4-fluoro-2-(trideuteriomethoxy)phenyl]methyl]-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is HTFVXNOMYNUQFH-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H15ClF4N2O3/c1-31-18-8-13(23)3-2-11(18)6-12-7-16(21(24,25)26)17(22)10-15(12)20(30)28-14-4-5-27-19(29)9-14/h2-5,7-10H,6H2,1H3,(H2,27,28,29,30)/i1D3.
What are the key properties of 5-chloro-2-[[4-fluoro-2-(trideuteriomethoxy)phenyl]methyl]-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide?
5-chloro-2-[[4-fluoro-2-(trideuteriomethoxy)phenyl]methyl]-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 457.83 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-fluoro-2-(trideuteriomethoxy)phenyl]methyl]-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 166071798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).