4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-2-one

C21H19ClF4N2O3 — CID 25270121

IUPAC4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-2-one
SMILESCC(C)Oc1cc(F)ccc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O
InChIInChI=1S/C21H19ClF4N2O3/c1-12(2)31-17-10-13(23)6-7-16(17)28-9-8-27(11-18(28)29)20(30)14-4-3-5-15(19(14)22)21(24,25)26/h3-7,10,12H,8-9,11H2,1-2H3
InChIKeyRXNKHFMVFKNIIL-UHFFFAOYSA-N
MW458.84 g/mol
LogP4.77
Rot. Bonds4

About 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-2-one

4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-2-one (PubChem CID 25270121) has the molecular formula C21H19ClF4N2O3 and a molecular weight of 458.84 g/mol. Its IUPAC name is 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-2-one
PubChem CID25270121
Molecular FormulaC21H19ClF4N2O3
Molecular Weight458.84 g/mol
Exact Mass458.10
IUPAC Name4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-2-one
SMILESCC(C)Oc1cc(F)ccc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O
InChIInChI=1S/C21H19ClF4N2O3/c1-12(2)31-17-10-13(23)6-7-16(17)28-9-8-27(11-18(28)29)20(30)14-4-3-5-15(19(14)22)21(24,25)26/h3-7,10,12H,8-9,11H2,1-2H3
InChIKeyRXNKHFMVFKNIIL-UHFFFAOYSA-N
XLogP4.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.84
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(1-phenylethyl)piperazin-2-one
CID 25271480
[2-chloro-3-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
CID 164892562
4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(oxolan-2-ylmethyl)piperazin-2-one
CID 25270801
[4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 148767349
[2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrrolidin-1-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 66599718
[4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 106838854
[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methanone
CID 129153076
2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one
CID 134619070
(4-anilino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129152906
4-[(2R)-2-(4-fluorophenyl)-2-hydroxyacetyl]-1-(2-methoxyphenyl)piperazin-2-one
CID 96576520
[2-chloro-3-(trifluoromethyl)phenyl]-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)methanone
CID 152793936
[2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
CID 172846597

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-2-one?
The IUPAC name of 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-2-one (CID 25270121) is 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-2-one.
What is the SMILES notation for 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-2-one?
The canonical SMILES for 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-2-one is CC(C)Oc1cc(F)ccc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O.
What is the InChIKey of 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-2-one?
The InChIKey is RXNKHFMVFKNIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N2O3/c1-12(2)31-17-10-13(23)6-7-16(17)28-9-8-27(11-18(28)29)20(30)14-4-3-5-15(19(14)22)21(24,25)26/h3-7,10,12H,8-9,11H2,1-2H3.
What are the key properties of 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-2-one?
4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-2-one has a molecular weight of 458.84 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-2-one is sourced from PubChem (CID 25270121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).