pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate

C40H35F3N4O6 — CID 11629098

IUPACpyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate
SMILESCc1ccc(C(=O)Nc2ccc(CCCC(=O)Oc3ccc(C(=O)OCc4cccnc4)cc3)cc2C(=O)N(C)C)c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C40H35F3N4O6/c1-25-9-19-32(36(45-25)28-11-15-30(16-12-28)40(41,42)43)37(49)46-34-20-10-26(22-33(34)38(50)47(2)3)6-4-8-35(48)53-31-17-13-29(14-18-31)39(51)52-24-27-7-5-21-44-23-27/h5,7,9-23H,4,6,8,24H2,1-3H3,(H,46,49)
InChIKeyDQPJRSVOLSHALV-UHFFFAOYSA-N
MW724.74 g/mol
LogP7.71
Rot. Bonds12

About pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate

pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate (PubChem CID 11629098) has the molecular formula C40H35F3N4O6 and a molecular weight of 724.74 g/mol. Its IUPAC name is pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate
PubChem CID11629098
Molecular FormulaC40H35F3N4O6
Molecular Weight724.74 g/mol
Exact Mass724.25
IUPAC Namepyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate
SMILESCc1ccc(C(=O)Nc2ccc(CCCC(=O)Oc3ccc(C(=O)OCc4cccnc4)cc3)cc2C(=O)N(C)C)c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C40H35F3N4O6/c1-25-9-19-32(36(45-25)28-11-15-30(16-12-28)40(41,42)43)37(49)46-34-20-10-26(22-33(34)38(50)47(2)3)6-4-8-35(48)53-31-17-13-29(14-18-31)39(51)52-24-27-7-5-21-44-23-27/h5,7,9-23H,4,6,8,24H2,1-3H3,(H,46,49)
InChIKeyDQPJRSVOLSHALV-UHFFFAOYSA-N
XLogP7.71
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.74
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate?
The IUPAC name of pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate (CID 11629098) is pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate.
What is the SMILES notation for pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate?
The canonical SMILES for pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate is Cc1ccc(C(=O)Nc2ccc(CCCC(=O)Oc3ccc(C(=O)OCc4cccnc4)cc3)cc2C(=O)N(C)C)c(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate?
The InChIKey is DQPJRSVOLSHALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F3N4O6/c1-25-9-19-32(36(45-25)28-11-15-30(16-12-28)40(41,42)43)37(49)46-34-20-10-26(22-33(34)38(50)47(2)3)6-4-8-35(48)53-31-17-13-29(14-18-31)39(51)52-24-27-7-5-21-44-23-27/h5,7,9-23H,4,6,8,24H2,1-3H3,(H,46,49).
What are the key properties of pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate?
pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate has a molecular weight of 724.74 g/mol, XLogP of 7.71, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate is sourced from PubChem (CID 11629098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).