pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate

C40H34F3N3O6 — CID 11556689

IUPACpyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
SMILESCN(C)C(=O)c1cc(CCCC(=O)Oc2ccc(C(=O)OCc3cccnc3)cc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C40H34F3N3O6/c1-46(2)38(49)34-23-26(7-5-11-36(47)52-31-19-15-29(16-20-31)39(50)51-25-27-8-6-22-44-24-27)12-21-35(34)45-37(48)33-10-4-3-9-32(33)28-13-17-30(18-14-28)40(41,42)43/h3-4,6,8-10,12-24H,5,7,11,25H2,1-2H3,(H,45,48)
InChIKeyPHZQIMNSFHTFSN-UHFFFAOYSA-N
MW709.72 g/mol
LogP8.01
Rot. Bonds12

About pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate

pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate (PubChem CID 11556689) has the molecular formula C40H34F3N3O6 and a molecular weight of 709.72 g/mol. Its IUPAC name is pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
PubChem CID11556689
Molecular FormulaC40H34F3N3O6
Molecular Weight709.72 g/mol
Exact Mass709.24
IUPAC Namepyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
SMILESCN(C)C(=O)c1cc(CCCC(=O)Oc2ccc(C(=O)OCc3cccnc3)cc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C40H34F3N3O6/c1-46(2)38(49)34-23-26(7-5-11-36(47)52-31-19-15-29(16-20-31)39(50)51-25-27-8-6-22-44-24-27)12-21-35(34)45-37(48)33-10-4-3-9-32(33)28-13-17-30(18-14-28)40(41,42)43/h3-4,6,8-10,12-24H,5,7,11,25H2,1-2H3,(H,45,48)
InChIKeyPHZQIMNSFHTFSN-UHFFFAOYSA-N
XLogP8.01
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.72
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?
The IUPAC name of pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate (CID 11556689) is pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate.
What is the SMILES notation for pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?
The canonical SMILES for pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate is CN(C)C(=O)c1cc(CCCC(=O)Oc2ccc(C(=O)OCc3cccnc3)cc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?
The InChIKey is PHZQIMNSFHTFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F3N3O6/c1-46(2)38(49)34-23-26(7-5-11-36(47)52-31-19-15-29(16-20-31)39(50)51-25-27-8-6-22-44-24-27)12-21-35(34)45-37(48)33-10-4-3-9-32(33)28-13-17-30(18-14-28)40(41,42)43/h3-4,6,8-10,12-24H,5,7,11,25H2,1-2H3,(H,45,48).
What are the key properties of pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?
pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate has a molecular weight of 709.72 g/mol, XLogP of 8.01, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate is sourced from PubChem (CID 11556689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).