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

C28H38F3N3O2 — CID 11620375

IUPAC[4-[1-[4-[2-(diethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCN(CC)CCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C
InChIInChI=1S/C28H38F3N3O2/c1-6-32(7-2)18-19-36-26-13-12-25(20(3)21(26)4)22(5)33-14-16-34(17-15-33)27(35)23-8-10-24(11-9-23)28(29,30)31/h8-13,22H,6-7,14-19H2,1-5H3
InChIKeyMQLMDGDGLZTTIR-UHFFFAOYSA-N
MW505.63 g/mol
LogP5.56
Rot. Bonds9

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

[4-[1-[4-[2-(diethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 11620375) has the molecular formula C28H38F3N3O2 and a molecular weight of 505.63 g/mol. Its IUPAC name is [4-[1-[4-[2-(diethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[1-[4-[2-(diethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID11620375
Molecular FormulaC28H38F3N3O2
Molecular Weight505.63 g/mol
Exact Mass505.29
IUPAC Name[4-[1-[4-[2-(diethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCN(CC)CCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C
InChIInChI=1S/C28H38F3N3O2/c1-6-32(7-2)18-19-36-26-13-12-25(20(3)21(26)4)22(5)33-14-16-34(17-15-33)27(35)23-8-10-24(11-9-23)28(29,30)31/h8-13,22H,6-7,14-19H2,1-5H3
InChIKeyMQLMDGDGLZTTIR-UHFFFAOYSA-N
XLogP5.56
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 55.56
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-(diethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[1-[4-[2-(diethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 11620375) is [4-[1-[4-[2-(diethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[1-[4-[2-(diethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[1-[4-[2-(diethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is CCN(CC)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-(diethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is MQLMDGDGLZTTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N3O2/c1-6-32(7-2)18-19-36-26-13-12-25(20(3)21(26)4)22(5)33-14-16-34(17-15-33)27(35)23-8-10-24(11-9-23)28(29,30)31/h8-13,22H,6-7,14-19H2,1-5H3.
What are the key properties of [4-[1-[4-[2-(diethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[1-[4-[2-(diethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 505.63 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[2-(diethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 11620375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).