2-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl-(pyridin-3-ylcarbamoyl)amino]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide

C40H38F6N8O3 — CID 89396941

IUPAC2-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl-(pyridin-3-ylcarbamoyl)amino]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide
SMILESCOc1cccc(-c2nc(C(F)(F)F)ccc2CN(C(=O)Nc2cccnc2)C(C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)c2ccncc2)c1
InChIInChI=1S/C40H38F6N8O3/c1-25-14-19-53(20-15-25)36-28(8-10-33(52-36)40(44,45)46)22-49-37(55)35(26-12-17-47-18-13-26)54(38(56)50-30-6-4-16-48-23-30)24-29-9-11-32(39(41,42)43)51-34(29)27-5-3-7-31(21-27)57-2/h3-13,16-18,21,23,25,35H,14-15,19-20,22,24H2,1-2H3,(H,49,55)(H,50,56)
InChIKeyBIWBXXIYHJPCRE-UHFFFAOYSA-N
MW792.79 g/mol
LogP8.31
Rot. Bonds11

About 2-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl-(pyridin-3-ylcarbamoyl)amino]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide

2-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl-(pyridin-3-ylcarbamoyl)amino]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide (PubChem CID 89396941) has the molecular formula C40H38F6N8O3 and a molecular weight of 792.79 g/mol. Its IUPAC name is 2-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl-(pyridin-3-ylcarbamoyl)amino]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl-(pyridin-3-ylcarbamoyl)amino]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide
PubChem CID89396941
Molecular FormulaC40H38F6N8O3
Molecular Weight792.79 g/mol
Exact Mass792.30
IUPAC Name2-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl-(pyridin-3-ylcarbamoyl)amino]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide
SMILESCOc1cccc(-c2nc(C(F)(F)F)ccc2CN(C(=O)Nc2cccnc2)C(C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)c2ccncc2)c1
InChIInChI=1S/C40H38F6N8O3/c1-25-14-19-53(20-15-25)36-28(8-10-33(52-36)40(44,45)46)22-49-37(55)35(26-12-17-47-18-13-26)54(38(56)50-30-6-4-16-48-23-30)24-29-9-11-32(39(41,42)43)51-34(29)27-5-3-7-31(21-27)57-2/h3-13,16-18,21,23,25,35H,14-15,19-20,22,24H2,1-2H3,(H,49,55)(H,50,56)
InChIKeyBIWBXXIYHJPCRE-UHFFFAOYSA-N
XLogP8.31
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.79
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl-(pyridin-3-ylcarbamoyl)amino]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide?
The IUPAC name of 2-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl-(pyridin-3-ylcarbamoyl)amino]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide (CID 89396941) is 2-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl-(pyridin-3-ylcarbamoyl)amino]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl-(pyridin-3-ylcarbamoyl)amino]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide?
The canonical SMILES for 2-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl-(pyridin-3-ylcarbamoyl)amino]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide is COc1cccc(-c2nc(C(F)(F)F)ccc2CN(C(=O)Nc2cccnc2)C(C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)c2ccncc2)c1.
What is the InChIKey of 2-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl-(pyridin-3-ylcarbamoyl)amino]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide?
The InChIKey is BIWBXXIYHJPCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F6N8O3/c1-25-14-19-53(20-15-25)36-28(8-10-33(52-36)40(44,45)46)22-49-37(55)35(26-12-17-47-18-13-26)54(38(56)50-30-6-4-16-48-23-30)24-29-9-11-32(39(41,42)43)51-34(29)27-5-3-7-31(21-27)57-2/h3-13,16-18,21,23,25,35H,14-15,19-20,22,24H2,1-2H3,(H,49,55)(H,50,56).
What are the key properties of 2-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl-(pyridin-3-ylcarbamoyl)amino]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide?
2-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl-(pyridin-3-ylcarbamoyl)amino]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide has a molecular weight of 792.79 g/mol, XLogP of 8.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl-(pyridin-3-ylcarbamoyl)amino]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 89396941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).