1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone

C22H20F6N2O3 — CID 60591755

IUPAC1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C22H20F6N2O3/c1-33-18-4-2-3-14(9-18)10-19(31)29-5-7-30(8-6-29)20(32)15-11-16(21(23,24)25)13-17(12-15)22(26,27)28/h2-4,9,11-13H,5-8,10H2,1H3
InChIKeyAUNZKBOQLPCKSA-UHFFFAOYSA-N
MW474.40 g/mol
LogP4.26
Rot. Bonds4

About 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone

1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 60591755) has the molecular formula C22H20F6N2O3 and a molecular weight of 474.40 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID60591755
Molecular FormulaC22H20F6N2O3
Molecular Weight474.40 g/mol
Exact Mass474.14
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C22H20F6N2O3/c1-33-18-4-2-3-14(9-18)10-19(31)29-5-7-30(8-6-29)20(32)15-11-16(21(23,24)25)13-17(12-15)22(26,27)28/h2-4,9,11-13H,5-8,10H2,1H3
InChIKeyAUNZKBOQLPCKSA-UHFFFAOYSA-N
XLogP4.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38388248
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)piperazin-1-yl]ethanone
CID 48868393
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 32531628
2-(3-methoxyphenyl)-1-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethanone
CID 48868130
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 38462830
1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817966
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 55851491
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38910909
2-(3-methoxyphenyl)-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]ethanone
CID 48868003
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 60591755) is 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is AUNZKBOQLPCKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N2O3/c1-33-18-4-2-3-14(9-18)10-19(31)29-5-7-30(8-6-29)20(32)15-11-16(21(23,24)25)13-17(12-15)22(26,27)28/h2-4,9,11-13H,5-8,10H2,1H3.
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 474.40 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 60591755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).