[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C22H25F3N2O4 — CID 1116503

IUPAC[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)cc(OC)c1OC
InChIInChI=1S/C22H25F3N2O4/c1-29-18-12-16(13-19(30-2)20(18)31-3)21(28)27-10-8-26(9-11-27)14-15-6-4-5-7-17(15)22(23,24)25/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyVAVAUBPUWOSJHM-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.69
Rot. Bonds6

About [4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 1116503) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is [4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID1116503
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)cc(OC)c1OC
InChIInChI=1S/C22H25F3N2O4/c1-29-18-12-16(13-19(30-2)20(18)31-3)21(28)27-10-8-26(9-11-27)14-15-6-4-5-7-17(15)22(23,24)25/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyVAVAUBPUWOSJHM-UHFFFAOYSA-N
XLogP3.69
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 1116503) is [4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)cc(OC)c1OC.
What is the InChIKey of [4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is VAVAUBPUWOSJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4/c1-29-18-12-16(13-19(30-2)20(18)31-3)21(28)27-10-8-26(9-11-27)14-15-6-4-5-7-17(15)22(23,24)25/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of [4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 438.45 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 1116503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).