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

C21H18F3N3O2 — CID 2449860

IUPAC4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-quinolin-2-one
SMILESO=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)14-4-3-5-15(12-14)26-8-10-27(11-9-26)20(29)17-13-19(28)25-18-7-2-1-6-16(17)18/h1-7,12-13H,8-11H2,(H,25,28)
InChIKeyNKHDYQSOEVSMNT-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.51
Rot. Bonds2

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

4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-quinolin-2-one (PubChem CID 2449860) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-quinolin-2-one
PubChem CID2449860
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-quinolin-2-one
SMILESO=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)14-4-3-5-15(12-14)26-8-10-27(11-9-26)20(29)17-13-19(28)25-18-7-2-1-6-16(17)18/h1-7,12-13H,8-11H2,(H,25,28)
InChIKeyNKHDYQSOEVSMNT-UHFFFAOYSA-N
XLogP3.51
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-quinolin-2-one?
The IUPAC name of 4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-quinolin-2-one (CID 2449860) is 4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-quinolin-2-one is O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-quinolin-2-one?
The InChIKey is NKHDYQSOEVSMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c22-21(23,24)14-4-3-5-15(12-14)26-8-10-27(11-9-26)20(29)17-13-19(28)25-18-7-2-1-6-16(17)18/h1-7,12-13H,8-11H2,(H,25,28).
What are the key properties of 4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-quinolin-2-one?
4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-quinolin-2-one has a molecular weight of 401.39 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-quinolin-2-one is sourced from PubChem (CID 2449860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).