methyl 3-[[5-[3-chloro-4-[1-[2-[dimethylamino(methyl)amino]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

C28H35ClF3N5O4 — CID 150113872

IUPACmethyl 3-[[5-[3-chloro-4-[1-[2-[dimethylamino(methyl)amino]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(C(F)(F)F)cn3COCCN(C)N(C)C)c(Cl)c2)cn1
InChIInChI=1S/C28H35ClF3N5O4/c1-18-12-24(41-16-27(2,3)26(38)39-7)33-14-21(18)19-8-9-20(22(29)13-19)25-34-23(28(30,31)32)15-37(25)17-40-11-10-36(6)35(4)5/h8-9,12-15H,10-11,16-17H2,1-7H3
InChIKeyDXVGATJXKYJLDR-UHFFFAOYSA-N
MW598.07 g/mol
LogP5.55
Rot. Bonds12

About methyl 3-[[5-[3-chloro-4-[1-[2-[dimethylamino(methyl)amino]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

methyl 3-[[5-[3-chloro-4-[1-[2-[dimethylamino(methyl)amino]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 150113872) has the molecular formula C28H35ClF3N5O4 and a molecular weight of 598.07 g/mol. Its IUPAC name is methyl 3-[[5-[3-chloro-4-[1-[2-[dimethylamino(methyl)amino]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[3-chloro-4-[1-[2-[dimethylamino(methyl)amino]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
PubChem CID150113872
Molecular FormulaC28H35ClF3N5O4
Molecular Weight598.07 g/mol
Exact Mass597.23
IUPAC Namemethyl 3-[[5-[3-chloro-4-[1-[2-[dimethylamino(methyl)amino]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(C(F)(F)F)cn3COCCN(C)N(C)C)c(Cl)c2)cn1
InChIInChI=1S/C28H35ClF3N5O4/c1-18-12-24(41-16-27(2,3)26(38)39-7)33-14-21(18)19-8-9-20(22(29)13-19)25-34-23(28(30,31)32)15-37(25)17-40-11-10-36(6)35(4)5/h8-9,12-15H,10-11,16-17H2,1-7H3
InChIKeyDXVGATJXKYJLDR-UHFFFAOYSA-N
XLogP5.55
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.07
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[[5-[3-chloro-4-[1-[2-[dimethylamino(methyl)amino]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[3-chloro-4-[1-[2-[dimethylamino(methyl)amino]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[[5-[3-chloro-4-[1-[2-[dimethylamino(methyl)amino]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 150113872) is methyl 3-[[5-[3-chloro-4-[1-[2-[dimethylamino(methyl)amino]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[[5-[3-chloro-4-[1-[2-[dimethylamino(methyl)amino]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[[5-[3-chloro-4-[1-[2-[dimethylamino(methyl)amino]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(C(F)(F)F)cn3COCCN(C)N(C)C)c(Cl)c2)cn1.
What is the InChIKey of methyl 3-[[5-[3-chloro-4-[1-[2-[dimethylamino(methyl)amino]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The InChIKey is DXVGATJXKYJLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClF3N5O4/c1-18-12-24(41-16-27(2,3)26(38)39-7)33-14-21(18)19-8-9-20(22(29)13-19)25-34-23(28(30,31)32)15-37(25)17-40-11-10-36(6)35(4)5/h8-9,12-15H,10-11,16-17H2,1-7H3.
What are the key properties of methyl 3-[[5-[3-chloro-4-[1-[2-[dimethylamino(methyl)amino]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
methyl 3-[[5-[3-chloro-4-[1-[2-[dimethylamino(methyl)amino]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 598.07 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[3-chloro-4-[1-[2-[dimethylamino(methyl)amino]ethoxymethyl]-4-(trifluoromethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 150113872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).