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

C25H31F3N2O3 — CID 11539947

IUPAC[4-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOCCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C
InChIInChI=1S/C25H31F3N2O3/c1-17-18(2)23(33-16-15-32-4)10-9-22(17)19(3)29-11-13-30(14-12-29)24(31)20-5-7-21(8-6-20)25(26,27)28/h5-10,19H,11-16H2,1-4H3
InChIKeyGJCVORSBBKHQHN-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.87
Rot. Bonds7

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

[4-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 11539947) has the molecular formula C25H31F3N2O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is [4-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID11539947
Molecular FormulaC25H31F3N2O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Name[4-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOCCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C
InChIInChI=1S/C25H31F3N2O3/c1-17-18(2)23(33-16-15-32-4)10-9-22(17)19(3)29-11-13-30(14-12-29)24(31)20-5-7-21(8-6-20)25(26,27)28/h5-10,19H,11-16H2,1-4H3
InChIKeyGJCVORSBBKHQHN-UHFFFAOYSA-N
XLogP4.87
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 11539947) is [4-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is COCCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C.
What is the InChIKey of [4-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is GJCVORSBBKHQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O3/c1-17-18(2)23(33-16-15-32-4)10-9-22(17)19(3)29-11-13-30(14-12-29)24(31)20-5-7-21(8-6-20)25(26,27)28/h5-10,19H,11-16H2,1-4H3.
What are the key properties of [4-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 464.53 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 11539947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).