propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[3-[4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]phenyl]butanoyloxy]benzoate

C36H34F3N3O6 — CID 11599977

IUPACpropan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[3-[4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]phenyl]butanoyloxy]benzoate
SMILESCC(C)OC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccncc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C36H34F3N3O6/c1-22(2)47-35(46)25-11-15-27(16-12-25)48-32(43)7-5-6-23-8-17-31(29(20-23)34(45)42(3)4)41-33(44)28-18-19-40-21-30(28)24-9-13-26(14-10-24)36(37,38)39/h8-22H,5-7H2,1-4H3,(H,41,44)
InChIKeyPUOWTYHSOXALGC-UHFFFAOYSA-N
MW661.68 g/mol
LogP7.22
Rot. Bonds11

About propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[3-[4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]phenyl]butanoyloxy]benzoate

propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[3-[4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]phenyl]butanoyloxy]benzoate (PubChem CID 11599977) has the molecular formula C36H34F3N3O6 and a molecular weight of 661.68 g/mol. Its IUPAC name is propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[3-[4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]phenyl]butanoyloxy]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[3-[4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]phenyl]butanoyloxy]benzoate
PubChem CID11599977
Molecular FormulaC36H34F3N3O6
Molecular Weight661.68 g/mol
Exact Mass661.24
IUPAC Namepropan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[3-[4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]phenyl]butanoyloxy]benzoate
SMILESCC(C)OC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccncc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C36H34F3N3O6/c1-22(2)47-35(46)25-11-15-27(16-12-25)48-32(43)7-5-6-23-8-17-31(29(20-23)34(45)42(3)4)41-33(44)28-18-19-40-21-30(28)24-9-13-26(14-10-24)36(37,38)39/h8-22H,5-7H2,1-4H3,(H,41,44)
InChIKeyPUOWTYHSOXALGC-UHFFFAOYSA-N
XLogP7.22
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.68
LogP ≤ 57.22
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 propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[3-[4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]phenyl]butanoyloxy]benzoate?
The IUPAC name of propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[3-[4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]phenyl]butanoyloxy]benzoate (CID 11599977) is propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[3-[4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]phenyl]butanoyloxy]benzoate.
What is the SMILES notation for propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[3-[4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]phenyl]butanoyloxy]benzoate?
The canonical SMILES for propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[3-[4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]phenyl]butanoyloxy]benzoate is CC(C)OC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccncc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cc1.
What is the InChIKey of propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[3-[4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]phenyl]butanoyloxy]benzoate?
The InChIKey is PUOWTYHSOXALGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N3O6/c1-22(2)47-35(46)25-11-15-27(16-12-25)48-32(43)7-5-6-23-8-17-31(29(20-23)34(45)42(3)4)41-33(44)28-18-19-40-21-30(28)24-9-13-26(14-10-24)36(37,38)39/h8-22H,5-7H2,1-4H3,(H,41,44).
What are the key properties of propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[3-[4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]phenyl]butanoyloxy]benzoate?
propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[3-[4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]phenyl]butanoyloxy]benzoate has a molecular weight of 661.68 g/mol, XLogP of 7.22, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[3-[4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]phenyl]butanoyloxy]benzoate is sourced from PubChem (CID 11599977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).