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

C34H30F3N3O6 — CID 11549098

IUPACmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3cccnc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C34H30F3N3O6/c1-40(2)32(43)27-20-21(6-4-8-29(41)46-25-16-12-23(13-17-25)33(44)45-3)9-18-28(27)39-31(42)26-7-5-19-38-30(26)22-10-14-24(15-11-22)34(35,36)37/h5,7,9-20H,4,6,8H2,1-3H3,(H,39,42)
InChIKeyUSGTYRHGISWFGV-UHFFFAOYSA-N
MW633.62 g/mol
LogP6.44
Rot. Bonds10

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

methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate (PubChem CID 11549098) has the molecular formula C34H30F3N3O6 and a molecular weight of 633.62 g/mol. Its IUPAC name is methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate
PubChem CID11549098
Molecular FormulaC34H30F3N3O6
Molecular Weight633.62 g/mol
Exact Mass633.21
IUPAC Namemethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3cccnc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C34H30F3N3O6/c1-40(2)32(43)27-20-21(6-4-8-29(41)46-25-16-12-23(13-17-25)33(44)45-3)9-18-28(27)39-31(42)26-7-5-19-38-30(26)22-10-14-24(15-11-22)34(35,36)37/h5,7,9-20H,4,6,8H2,1-3H3,(H,39,42)
InChIKeyUSGTYRHGISWFGV-UHFFFAOYSA-N
XLogP6.44
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.62
LogP ≤ 56.44
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 methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate?
The IUPAC name of methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate (CID 11549098) is methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate.
What is the SMILES notation for methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate?
The canonical SMILES for methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate is COC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3cccnc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cc1.
What is the InChIKey of methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate?
The InChIKey is USGTYRHGISWFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N3O6/c1-40(2)32(43)27-20-21(6-4-8-29(41)46-25-16-12-23(13-17-25)33(44)45-3)9-18-28(27)39-31(42)26-7-5-19-38-30(26)22-10-14-24(15-11-22)34(35,36)37/h5,7,9-20H,4,6,8H2,1-3H3,(H,39,42).
What are the key properties of methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate?
methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate has a molecular weight of 633.62 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate is sourced from PubChem (CID 11549098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).