4,5-dichloro-2-[2-(deuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-ylbenzamide

C19H12Cl2F3N3O4 — CID 170632923

IUPAC4,5-dichloro-2-[2-(deuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-ylbenzamide
SMILES[2H]COc1cc(OC(F)(F)F)ccc1Oc1cc(Cl)c(Cl)cc1C(=O)Nc1cncnc1
InChIInChI=1S/C19H12Cl2F3N3O4/c1-29-17-4-11(31-19(22,23)24)2-3-15(17)30-16-6-14(21)13(20)5-12(16)18(28)27-10-7-25-9-26-8-10/h2-9H,1H3,(H,27,28)/i1D
InChIKeyGBQFEKUGTXVMJP-MICDWDOJSA-N
MW475.23 g/mol
LogP5.74
Rot. Bonds7

About 4,5-dichloro-2-[2-(deuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-ylbenzamide

4,5-dichloro-2-[2-(deuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-ylbenzamide (PubChem CID 170632923) has the molecular formula C19H12Cl2F3N3O4 and a molecular weight of 475.23 g/mol. Its IUPAC name is 4,5-dichloro-2-[2-(deuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-ylbenzamide.

Molecular Properties

Compound Name4,5-dichloro-2-[2-(deuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-ylbenzamide
PubChem CID170632923
Molecular FormulaC19H12Cl2F3N3O4
Molecular Weight475.23 g/mol
Exact Mass474.02
IUPAC Name4,5-dichloro-2-[2-(deuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-ylbenzamide
SMILES[2H]COc1cc(OC(F)(F)F)ccc1Oc1cc(Cl)c(Cl)cc1C(=O)Nc1cncnc1
InChIInChI=1S/C19H12Cl2F3N3O4/c1-29-17-4-11(31-19(22,23)24)2-3-15(17)30-16-6-14(21)13(20)5-12(16)18(28)27-10-7-25-9-26-8-10/h2-9H,1H3,(H,27,28)/i1D
InChIKeyGBQFEKUGTXVMJP-MICDWDOJSA-N
XLogP5.74
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.23
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-(2-methylsulfanyl-4-pyridinyl)-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzamide
CID 170784642
2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-yl-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151579165
4-[[2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxamide
CID 137406803
2,5-dimethoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8621705
4-cyclopropyl-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-N-pyridin-4-ylbenzamide
CID 137408801
4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320453
N-[2-(1-aminoethenyl)-4-pyridinyl]-6-tert-butyl-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide
CID 160753957
6-tert-butyl-N-(2-carbamoyl-4-pyridinyl)-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide
CID 137406306
methyl 4-[[5-chloro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]-5-methylpyridine-2-carboxylate
CID 137406774
methyl 3-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate
CID 137406864
N-(3-carbamoylphenyl)-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 137406579
N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide
CID 160971562

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[2-(deuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-ylbenzamide?
The IUPAC name of 4,5-dichloro-2-[2-(deuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-ylbenzamide (CID 170632923) is 4,5-dichloro-2-[2-(deuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-ylbenzamide.
What is the SMILES notation for 4,5-dichloro-2-[2-(deuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-ylbenzamide?
The canonical SMILES for 4,5-dichloro-2-[2-(deuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-ylbenzamide is [2H]COc1cc(OC(F)(F)F)ccc1Oc1cc(Cl)c(Cl)cc1C(=O)Nc1cncnc1.
What is the InChIKey of 4,5-dichloro-2-[2-(deuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-ylbenzamide?
The InChIKey is GBQFEKUGTXVMJP-MICDWDOJSA-N. The full InChI is InChI=1S/C19H12Cl2F3N3O4/c1-29-17-4-11(31-19(22,23)24)2-3-15(17)30-16-6-14(21)13(20)5-12(16)18(28)27-10-7-25-9-26-8-10/h2-9H,1H3,(H,27,28)/i1D.
What are the key properties of 4,5-dichloro-2-[2-(deuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-ylbenzamide?
4,5-dichloro-2-[2-(deuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-ylbenzamide has a molecular weight of 475.23 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[2-(deuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-ylbenzamide is sourced from PubChem (CID 170632923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).