3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethoxy)benzamide

C21H15ClF4N2O3 — CID 70663308

IUPAC3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(Cl)cc(OC(F)(F)F)c1
InChIInChI=1S/C21H15ClF4N2O3/c1-28(20(29)12-7-13(22)9-15(8-12)31-21(24,25)26)18-11-27-6-5-16(18)17-4-3-14(23)10-19(17)30-2/h3-11H,1-2H3
InChIKeyGVWFNLPKGXSGOS-UHFFFAOYSA-N
MW454.81 g/mol
LogP5.72
Rot. Bonds5

About 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethoxy)benzamide

3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethoxy)benzamide (PubChem CID 70663308) has the molecular formula C21H15ClF4N2O3 and a molecular weight of 454.81 g/mol. Its IUPAC name is 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethoxy)benzamide
PubChem CID70663308
Molecular FormulaC21H15ClF4N2O3
Molecular Weight454.81 g/mol
Exact Mass454.07
IUPAC Name3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(Cl)cc(OC(F)(F)F)c1
InChIInChI=1S/C21H15ClF4N2O3/c1-28(20(29)12-7-13(22)9-15(8-12)31-21(24,25)26)18-11-27-6-5-16(18)17-4-3-14(23)10-19(17)30-2/h3-11H,1-2H3
InChIKeyGVWFNLPKGXSGOS-UHFFFAOYSA-N
XLogP5.72
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.81
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethoxy)benzamide?
The IUPAC name of 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethoxy)benzamide (CID 70663308) is 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethoxy)benzamide is COc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(Cl)cc(OC(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethoxy)benzamide?
The InChIKey is GVWFNLPKGXSGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N2O3/c1-28(20(29)12-7-13(22)9-15(8-12)31-21(24,25)26)18-11-27-6-5-16(18)17-4-3-14(23)10-19(17)30-2/h3-11H,1-2H3.
What are the key properties of 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethoxy)benzamide?
3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethoxy)benzamide has a molecular weight of 454.81 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 70663308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).