2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid

C23H18F4N2O6S — CID 70663463

IUPAC2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid
SMILESCOc1cc(F)ccc1-c1ccncc1N(CC(=O)O)C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C23H18F4N2O6S/c1-35-20-10-15(24)3-4-18(20)17-5-6-28-11-19(17)29(12-21(30)31)22(32)13-7-14(23(25,26)27)9-16(8-13)36(2,33)34/h3-11H,12H2,1-2H3,(H,30,31)
InChIKeyKMGVEPIREKWCHL-UHFFFAOYSA-N
MW526.46 g/mol
LogP4.05
Rot. Bonds7

About 2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid

2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid (PubChem CID 70663463) has the molecular formula C23H18F4N2O6S and a molecular weight of 526.46 g/mol. Its IUPAC name is 2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid
PubChem CID70663463
Molecular FormulaC23H18F4N2O6S
Molecular Weight526.46 g/mol
Exact Mass526.08
IUPAC Name2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid
SMILESCOc1cc(F)ccc1-c1ccncc1N(CC(=O)O)C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C23H18F4N2O6S/c1-35-20-10-15(24)3-4-18(20)17-5-6-28-11-19(17)29(12-21(30)31)22(32)13-7-14(23(25,26)27)9-16(8-13)36(2,33)34/h3-11H,12H2,1-2H3,(H,30,31)
InChIKeyKMGVEPIREKWCHL-UHFFFAOYSA-N
XLogP4.05
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid with MolForge

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Related Compounds

methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate
CID 70663184
N-(cyanomethyl)-N-[4-(2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 88886458
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(2-hydroxyethylsulfonyl)-N-methyl-5-(trifluoromethyl)benzamide
CID 70663412
N-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]-N-(2-methoxyethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 70663563
3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 86670816
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
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]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide
CID 70663397
N-methyl-3-methylsulfonyl-N-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 70663174
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate
CID 86670721
3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethoxy)benzamide
CID 70663308

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid (CID 70663463) is 2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid is COc1cc(F)ccc1-c1ccncc1N(CC(=O)O)C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1.
What is the InChIKey of 2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid?
The InChIKey is KMGVEPIREKWCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2O6S/c1-35-20-10-15(24)3-4-18(20)17-5-6-28-11-19(17)29(12-21(30)31)22(32)13-7-14(23(25,26)27)9-16(8-13)36(2,33)34/h3-11H,12H2,1-2H3,(H,30,31).
What are the key properties of 2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid?
2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid has a molecular weight of 526.46 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 70663463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).