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

C23H27F3N2O2 — CID 23395699

IUPAC[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2C)c(C)c1C
InChIInChI=1S/C23H27F3N2O2/c1-15-13-28(22(29)18-5-8-20(9-6-18)23(24,25)26)12-11-27(15)14-19-7-10-21(30-4)17(3)16(19)2/h5-10,15H,11-14H2,1-4H3
InChIKeyFHAHVTKDMXYCSE-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.68
Rot. Bonds4

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

[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 23395699) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is [4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID23395699
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2C)c(C)c1C
InChIInChI=1S/C23H27F3N2O2/c1-15-13-28(22(29)18-5-8-20(9-6-18)23(24,25)26)12-11-27(15)14-19-7-10-21(30-4)17(3)16(19)2/h5-10,15H,11-14H2,1-4H3
InChIKeyFHAHVTKDMXYCSE-UHFFFAOYSA-N
XLogP4.68
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 ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 23395699) is [4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is COc1ccc(CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2C)c(C)c1C.
What is the InChIKey of [4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is FHAHVTKDMXYCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c1-15-13-28(22(29)18-5-8-20(9-6-18)23(24,25)26)12-11-27(15)14-19-7-10-21(30-4)17(3)16(19)2/h5-10,15H,11-14H2,1-4H3.
What are the key properties of [4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 420.48 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 23395699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).