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

C23H27F3N2O2 — CID 10136921

IUPAC[4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C
InChIInChI=1S/C23H27F3N2O2/c1-15-16(2)21(30-4)10-9-20(15)17(3)27-11-13-28(14-12-27)22(29)18-5-7-19(8-6-18)23(24,25)26/h5-10,17H,11-14H2,1-4H3
InChIKeyYJHROKDVSKCXPX-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.85
Rot. Bonds4

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

[4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 10136921) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is [4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID10136921
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name[4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C
InChIInChI=1S/C23H27F3N2O2/c1-15-16(2)21(30-4)10-9-20(15)17(3)27-11-13-28(14-12-27)22(29)18-5-7-19(8-6-18)23(24,25)26/h5-10,17H,11-14H2,1-4H3
InChIKeyYJHROKDVSKCXPX-UHFFFAOYSA-N
XLogP4.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.85
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)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 10136921) is [4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is COc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C.
What is the InChIKey of [4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is YJHROKDVSKCXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c1-15-16(2)21(30-4)10-9-20(15)17(3)27-11-13-28(14-12-27)22(29)18-5-7-19(8-6-18)23(24,25)26/h5-10,17H,11-14H2,1-4H3.
What are the key properties of [4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 420.48 g/mol, XLogP of 4.85, 4 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)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 10136921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).