4-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one

C23H24F2N2O2 — CID 110426002

IUPAC4-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one
SMILESCc1cc(C(CC(=O)N2CCNC(=O)C2c2ccc(F)cc2)C2CC2)ccc1F
InChIInChI=1S/C23H24F2N2O2/c1-14-12-17(6-9-20(14)25)19(15-2-3-15)13-21(28)27-11-10-26-23(29)22(27)16-4-7-18(24)8-5-16/h4-9,12,15,19,22H,2-3,10-11,13H2,1H3,(H,26,29)
InChIKeyOVKOJHHPVFETIS-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.86
Rot. Bonds5

About 4-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one

4-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one (PubChem CID 110426002) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is 4-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one.

Molecular Properties

Compound Name4-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one
PubChem CID110426002
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC Name4-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one
SMILESCc1cc(C(CC(=O)N2CCNC(=O)C2c2ccc(F)cc2)C2CC2)ccc1F
InChIInChI=1S/C23H24F2N2O2/c1-14-12-17(6-9-20(14)25)19(15-2-3-15)13-21(28)27-11-10-26-23(29)22(27)16-4-7-18(24)8-5-16/h4-9,12,15,19,22H,2-3,10-11,13H2,1H3,(H,26,29)
InChIKeyOVKOJHHPVFETIS-UHFFFAOYSA-N
XLogP3.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Figopitant
CID 9914857
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10194634
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216510
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216511
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino}pentanamide
CID 23648300
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino}pentanamide
CID 23648301
CID 164946740
CID 164946740
(S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 5494385
(1S)-1-Cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-YL]-2-oxoethanamine
CID 6102824
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-ylacetamide
CID 6918854
(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10288162
(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10288163

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one?
The IUPAC name of 4-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one (CID 110426002) is 4-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one.
What is the SMILES notation for 4-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one?
The canonical SMILES for 4-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one is Cc1cc(C(CC(=O)N2CCNC(=O)C2c2ccc(F)cc2)C2CC2)ccc1F.
What is the InChIKey of 4-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one?
The InChIKey is OVKOJHHPVFETIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c1-14-12-17(6-9-20(14)25)19(15-2-3-15)13-21(28)27-11-10-26-23(29)22(27)16-4-7-18(24)8-5-16/h4-9,12,15,19,22H,2-3,10-11,13H2,1H3,(H,26,29).
What are the key properties of 4-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one?
4-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one has a molecular weight of 398.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one is sourced from PubChem (CID 110426002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).