methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate

C24H19F5N2O6S — CID 70663184

IUPACmethyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate
SMILESCOC(=O)CN(C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1)c1cnccc1-c1cc(F)c(F)cc1OC
InChIInChI=1S/C24H19F5N2O6S/c1-36-21-10-19(26)18(25)9-17(21)16-4-5-30-11-20(16)31(12-22(32)37-2)23(33)13-6-14(24(27,28)29)8-15(7-13)38(3,34)35/h4-11H,12H2,1-3H3
InChIKeyCNFYSACMXWPYFE-UHFFFAOYSA-N
MW558.48 g/mol
LogP4.28
Rot. Bonds7

About methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate

methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate (PubChem CID 70663184) has the molecular formula C24H19F5N2O6S and a molecular weight of 558.48 g/mol. Its IUPAC name is methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate
PubChem CID70663184
Molecular FormulaC24H19F5N2O6S
Molecular Weight558.48 g/mol
Exact Mass558.09
IUPAC Namemethyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate
SMILESCOC(=O)CN(C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1)c1cnccc1-c1cc(F)c(F)cc1OC
InChIInChI=1S/C24H19F5N2O6S/c1-36-21-10-19(26)18(25)9-17(21)16-4-5-30-11-20(16)31(12-22(32)37-2)23(33)13-6-14(24(27,28)29)8-15(7-13)38(3,34)35/h4-11H,12H2,1-3H3
InChIKeyCNFYSACMXWPYFE-UHFFFAOYSA-N
XLogP4.28
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate with MolForge

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Related Compounds

2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid
CID 70663463
N-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]-N-(2-methoxyethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 70663563
N-(cyanomethyl)-N-[4-(2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 88886458
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate
CID 86670721
3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 86670816
methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-methoxy-3-pyridinyl)-3-pyridinyl]amino]acetate
CID 86670785
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(2-hydroxyethylsulfonyl)-N-methyl-5-(trifluoromethyl)benzamide
CID 70663412
N-carbamoyl-N-[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-2-methyl-3,5-bis(trifluoromethyl)benzamide
CID 88879722
3-[2-(azetidin-1-yl)ethylsulfonyl]-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide
CID 70663509
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-hydroxy-N-methyl-5-(trifluoromethyl)benzamide
CID 70663576
N-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 71744792
N-methyl-3-methylsulfonyl-N-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 70663174

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate (CID 70663184) is methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate is COC(=O)CN(C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1)c1cnccc1-c1cc(F)c(F)cc1OC.
What is the InChIKey of methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate?
The InChIKey is CNFYSACMXWPYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N2O6S/c1-36-21-10-19(26)18(25)9-17(21)16-4-5-30-11-20(16)31(12-22(32)37-2)23(33)13-6-14(24(27,28)29)8-15(7-13)38(3,34)35/h4-11H,12H2,1-3H3.
What are the key properties of methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate?
methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate has a molecular weight of 558.48 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate is sourced from PubChem (CID 70663184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).