3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one

C21H17F3N2O3 — CID 2090673

IUPAC3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H17F3N2O3/c22-21(23,24)15-5-3-6-16(13-15)25-8-10-26(11-9-25)19(27)17-12-14-4-1-2-7-18(14)29-20(17)28/h1-7,12-13H,8-11H2
InChIKeyZOEFOZBTZJJHEX-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.77
Rot. Bonds2

About 3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one

3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one (PubChem CID 2090673) 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-2-one.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one
PubChem CID2090673
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H17F3N2O3/c22-21(23,24)15-5-3-6-16(13-15)25-8-10-26(11-9-25)19(27)17-12-14-4-1-2-7-18(14)29-20(17)28/h1-7,12-13H,8-11H2
InChIKeyZOEFOZBTZJJHEX-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
CID 19132809
2-oxo-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]chromene-3-carboxamide
CID 41349669
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
[2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate
CID 5018131
3-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
CID 86853717
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
(2-methyl-4-phenyl-1,3-oxazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 71511489
3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
CID 110805717
[2-(5-methylfuran-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222852
6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one
CID 5083148
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one
CID 35610527

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one (CID 2090673) is 3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one?
The InChIKey is ZOEFOZBTZJJHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c22-21(23,24)15-5-3-6-16(13-15)25-8-10-26(11-9-25)19(27)17-12-14-4-1-2-7-18(14)29-20(17)28/h1-7,12-13H,8-11H2.
What are the key properties of 3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one?
3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-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-2-one is sourced from PubChem (CID 2090673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).