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

C22H18F4N2O5S — CID 123414141

IUPACN-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylsulfonylmethyl)-5-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)ccc1-c1ccncc1NC(=O)c1cc(CS(C)(=O)=O)cc(OC(F)(F)F)c1
InChIInChI=1S/C22H18F4N2O5S/c1-32-20-10-15(23)3-4-18(20)17-5-6-27-11-19(17)28-21(29)14-7-13(12-34(2,30)31)8-16(9-14)33-22(24,25)26/h3-11H,12H2,1-2H3,(H,28,29)
InChIKeyFFHYOGRVGRCGCB-UHFFFAOYSA-N
MW498.45 g/mol
LogP4.59
Rot. Bonds7

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

N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylsulfonylmethyl)-5-(trifluoromethoxy)benzamide (PubChem CID 123414141) has the molecular formula C22H18F4N2O5S and a molecular weight of 498.45 g/mol. Its IUPAC name is N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylsulfonylmethyl)-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylsulfonylmethyl)-5-(trifluoromethoxy)benzamide
PubChem CID123414141
Molecular FormulaC22H18F4N2O5S
Molecular Weight498.45 g/mol
Exact Mass498.09
IUPAC NameN-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylsulfonylmethyl)-5-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)ccc1-c1ccncc1NC(=O)c1cc(CS(C)(=O)=O)cc(OC(F)(F)F)c1
InChIInChI=1S/C22H18F4N2O5S/c1-32-20-10-15(23)3-4-18(20)17-5-6-27-11-19(17)28-21(29)14-7-13(12-34(2,30)31)8-16(9-14)33-22(24,25)26/h3-11H,12H2,1-2H3,(H,28,29)
InChIKeyFFHYOGRVGRCGCB-UHFFFAOYSA-N
XLogP4.59
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]acetamide
CID 140628304
3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethoxy)benzamide
CID 70663308
4-(4-fluoro-2-methoxyphenyl)-N-methylpyridin-3-amine
CID 70663207
3-(methylsulfonylmethyl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 16572209
N-[4-(2-methylphenyl)-3-pyridinyl]-2-(methylsulfonylmethyl)-6-(trifluoromethyl)pyridine-4-carboxamide
CID 123139726
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide
CID 70663397
N-[4-(2-cyclobutyloxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 123421680
4-amino-3,5-difluoro-N-(4-fluoro-2-methoxyphenyl)benzamide
CID 63185657
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-hydroxy-N-methyl-5-(trifluoromethyl)benzamide
CID 70663576
4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66576285
N-(2,4-difluorophenyl)-4-(methylsulfonylmethyl)benzamide
CID 9095339
2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid
CID 70663463

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylsulfonylmethyl)-5-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylsulfonylmethyl)-5-(trifluoromethoxy)benzamide (CID 123414141) is N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylsulfonylmethyl)-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylsulfonylmethyl)-5-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylsulfonylmethyl)-5-(trifluoromethoxy)benzamide is COc1cc(F)ccc1-c1ccncc1NC(=O)c1cc(CS(C)(=O)=O)cc(OC(F)(F)F)c1.
What is the InChIKey of N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylsulfonylmethyl)-5-(trifluoromethoxy)benzamide?
The InChIKey is FFHYOGRVGRCGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N2O5S/c1-32-20-10-15(23)3-4-18(20)17-5-6-27-11-19(17)28-21(29)14-7-13(12-34(2,30)31)8-16(9-14)33-22(24,25)26/h3-11H,12H2,1-2H3,(H,28,29).
What are the key properties of N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylsulfonylmethyl)-5-(trifluoromethoxy)benzamide?
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylsulfonylmethyl)-5-(trifluoromethoxy)benzamide has a molecular weight of 498.45 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylsulfonylmethyl)-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 123414141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).