[4-[1-[4-[2-[butyl(methyl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C29H40F3N3O2 — CID 11656538

IUPAC[4-[1-[4-[2-[butyl(methyl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCCCN(C)CCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C
InChIInChI=1S/C29H40F3N3O2/c1-6-7-14-33(5)19-20-37-27-13-12-26(21(2)22(27)3)23(4)34-15-17-35(18-16-34)28(36)24-8-10-25(11-9-24)29(30,31)32/h8-13,23H,6-7,14-20H2,1-5H3
InChIKeyWIGWHUIZEZVKDB-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.95
Rot. Bonds10

About [4-[1-[4-[2-[butyl(methyl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[1-[4-[2-[butyl(methyl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 11656538) has the molecular formula C29H40F3N3O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is [4-[1-[4-[2-[butyl(methyl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[1-[4-[2-[butyl(methyl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID11656538
Molecular FormulaC29H40F3N3O2
Molecular Weight519.65 g/mol
Exact Mass519.31
IUPAC Name[4-[1-[4-[2-[butyl(methyl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCCCN(C)CCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C
InChIInChI=1S/C29H40F3N3O2/c1-6-7-14-33(5)19-20-37-27-13-12-26(21(2)22(27)3)23(4)34-15-17-35(18-16-34)28(36)24-8-10-25(11-9-24)29(30,31)32/h8-13,23H,6-7,14-20H2,1-5H3
InChIKeyWIGWHUIZEZVKDB-UHFFFAOYSA-N
XLogP5.95
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[2-[butyl(methyl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[1-[4-[2-[butyl(methyl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 11656538) is [4-[1-[4-[2-[butyl(methyl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[1-[4-[2-[butyl(methyl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[1-[4-[2-[butyl(methyl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is CCCCN(C)CCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C.
What is the InChIKey of [4-[1-[4-[2-[butyl(methyl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is WIGWHUIZEZVKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3N3O2/c1-6-7-14-33(5)19-20-37-27-13-12-26(21(2)22(27)3)23(4)34-15-17-35(18-16-34)28(36)24-8-10-25(11-9-24)29(30,31)32/h8-13,23H,6-7,14-20H2,1-5H3.
What are the key properties of [4-[1-[4-[2-[butyl(methyl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[1-[4-[2-[butyl(methyl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 519.65 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[2-[butyl(methyl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 11656538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).