[4-[1-(4-methoxy-2,3-dimethylphenyl)propyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C24H29F3N2O2 — CID 10274559

IUPAC[4-[1-(4-methoxy-2,3-dimethylphenyl)propyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCC(c1ccc(OC)c(C)c1C)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H29F3N2O2/c1-5-21(20-10-11-22(31-4)17(3)16(20)2)28-12-14-29(15-13-28)23(30)18-6-8-19(9-7-18)24(25,26)27/h6-11,21H,5,12-15H2,1-4H3
InChIKeyZJGHRVGVTAKJNF-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.24
Rot. Bonds5

About [4-[1-(4-methoxy-2,3-dimethylphenyl)propyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[1-(4-methoxy-2,3-dimethylphenyl)propyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 10274559) has the molecular formula C24H29F3N2O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is [4-[1-(4-methoxy-2,3-dimethylphenyl)propyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[1-(4-methoxy-2,3-dimethylphenyl)propyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID10274559
Molecular FormulaC24H29F3N2O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name[4-[1-(4-methoxy-2,3-dimethylphenyl)propyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCC(c1ccc(OC)c(C)c1C)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H29F3N2O2/c1-5-21(20-10-11-22(31-4)17(3)16(20)2)28-12-14-29(15-13-28)23(30)18-6-8-19(9-7-18)24(25,26)27/h6-11,21H,5,12-15H2,1-4H3
InChIKeyZJGHRVGVTAKJNF-UHFFFAOYSA-N
XLogP5.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methoxy-2,3-dimethylphenyl)propyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[1-(4-methoxy-2,3-dimethylphenyl)propyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 10274559) is [4-[1-(4-methoxy-2,3-dimethylphenyl)propyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[1-(4-methoxy-2,3-dimethylphenyl)propyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[1-(4-methoxy-2,3-dimethylphenyl)propyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is CCC(c1ccc(OC)c(C)c1C)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[1-(4-methoxy-2,3-dimethylphenyl)propyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is ZJGHRVGVTAKJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O2/c1-5-21(20-10-11-22(31-4)17(3)16(20)2)28-12-14-29(15-13-28)23(30)18-6-8-19(9-7-18)24(25,26)27/h6-11,21H,5,12-15H2,1-4H3.
What are the key properties of [4-[1-(4-methoxy-2,3-dimethylphenyl)propyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[1-(4-methoxy-2,3-dimethylphenyl)propyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 434.50 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-methoxy-2,3-dimethylphenyl)propyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 10274559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).