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

C23H18ClF3N2O5S — CID 70663165

IUPACmethyl 2-[[4-(2-chlorophenyl)-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-c1ccccc1Cl
InChIInChI=1S/C23H18ClF3N2O5S/c1-34-21(30)13-29(20-12-28-8-7-18(20)17-5-3-4-6-19(17)24)22(31)14-9-15(23(25,26)27)11-16(10-14)35(2,32)33/h3-12H,13H2,1-2H3
InChIKeyRMNIFPBXFPDLGD-UHFFFAOYSA-N
MW526.92 g/mol
LogP4.64
Rot. Bonds6

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

methyl 2-[[4-(2-chlorophenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate (PubChem CID 70663165) has the molecular formula C23H18ClF3N2O5S and a molecular weight of 526.92 g/mol. Its IUPAC name is methyl 2-[[4-(2-chlorophenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-chlorophenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate
PubChem CID70663165
Molecular FormulaC23H18ClF3N2O5S
Molecular Weight526.92 g/mol
Exact Mass526.06
IUPAC Namemethyl 2-[[4-(2-chlorophenyl)-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-c1ccccc1Cl
InChIInChI=1S/C23H18ClF3N2O5S/c1-34-21(30)13-29(20-12-28-8-7-18(20)17-5-3-4-6-19(17)24)22(31)14-9-15(23(25,26)27)11-16(10-14)35(2,32)33/h3-12H,13H2,1-2H3
InChIKeyRMNIFPBXFPDLGD-UHFFFAOYSA-N
XLogP4.64
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.92
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-chlorophenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-(2-chlorophenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate (CID 70663165) is methyl 2-[[4-(2-chlorophenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-(2-chlorophenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-(2-chlorophenyl)-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-c1ccccc1Cl.
What is the InChIKey of methyl 2-[[4-(2-chlorophenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate?
The InChIKey is RMNIFPBXFPDLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2O5S/c1-34-21(30)13-29(20-12-28-8-7-18(20)17-5-3-4-6-19(17)24)22(31)14-9-15(23(25,26)27)11-16(10-14)35(2,32)33/h3-12H,13H2,1-2H3.
What are the key properties of methyl 2-[[4-(2-chlorophenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate?
methyl 2-[[4-(2-chlorophenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate has a molecular weight of 526.92 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-chlorophenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate is sourced from PubChem (CID 70663165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).