3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-4-one

C21H17F3N2O3 — CID 2336545

IUPAC3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-4-one
SMILESO=C(c1coc2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H17F3N2O3/c22-21(23,24)14-4-3-5-15(12-14)25-8-10-26(11-9-25)20(28)17-13-29-18-7-2-1-6-16(18)19(17)27/h1-7,12-13H,8-11H2
InChIKeyVMGIOMLIXQRFNI-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.77
Rot. Bonds2

About 3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-4-one

3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-4-one (PubChem CID 2336545) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-4-one
PubChem CID2336545
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-4-one
SMILESO=C(c1coc2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H17F3N2O3/c22-21(23,24)14-4-3-5-15(12-14)25-8-10-26(11-9-25)20(28)17-13-29-18-7-2-1-6-16(18)19(17)27/h1-7,12-13H,8-11H2
InChIKeyVMGIOMLIXQRFNI-UHFFFAOYSA-N
XLogP3.77
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-4-one?
The IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-4-one (CID 2336545) is 3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-4-one.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-4-one?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-4-one is O=C(c1coc2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-4-one?
The InChIKey is VMGIOMLIXQRFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c22-21(23,24)14-4-3-5-15(12-14)25-8-10-26(11-9-25)20(28)17-13-29-18-7-2-1-6-16(18)19(17)27/h1-7,12-13H,8-11H2.
What are the key properties of 3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-4-one?
3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-4-one has a molecular weight of 402.37 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 2336545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).