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

C22H17F3N2O4 — CID 55620728

IUPAC2-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H17F3N2O4/c23-22(24,25)16-7-3-1-5-14(16)20(29)26-9-11-27(12-10-26)21(30)19-13-17(28)15-6-2-4-8-18(15)31-19/h1-8,13H,9-12H2
InChIKeyXKBCVNGRGGQZRU-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.41
Rot. Bonds2

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

2-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]chromen-4-one (PubChem CID 55620728) has the molecular formula C22H17F3N2O4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 2-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]chromen-4-one
PubChem CID55620728
Molecular FormulaC22H17F3N2O4
Molecular Weight430.38 g/mol
Exact Mass430.11
IUPAC Name2-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H17F3N2O4/c23-22(24,25)16-7-3-1-5-14(16)20(29)26-9-11-27(12-10-26)21(30)19-13-17(28)15-6-2-4-8-18(15)31-19/h1-8,13H,9-12H2
InChIKeyXKBCVNGRGGQZRU-UHFFFAOYSA-N
XLogP3.41
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]chromen-4-one?
The IUPAC name of 2-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]chromen-4-one (CID 55620728) is 2-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]chromen-4-one?
The canonical SMILES for 2-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]chromen-4-one is O=C(c1cc(=O)c2ccccc2o1)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]chromen-4-one?
The InChIKey is XKBCVNGRGGQZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O4/c23-22(24,25)16-7-3-1-5-14(16)20(29)26-9-11-27(12-10-26)21(30)19-13-17(28)15-6-2-4-8-18(15)31-19/h1-8,13H,9-12H2.
What are the key properties of 2-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]chromen-4-one?
2-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]chromen-4-one has a molecular weight of 430.38 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 55620728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).