1-[4-[(3R)-4-(2,6-difluorobenzoyl)-3-methylpiperazin-1-yl]-3-fluorophenyl]ethanone

C20H19F3N2O2 — CID 1307415

IUPAC1-[4-[(3R)-4-(2,6-difluorobenzoyl)-3-methylpiperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3c(F)cccc3F)[C@H](C)C2)c(F)c1
InChIInChI=1S/C20H19F3N2O2/c1-12-11-24(18-7-6-14(13(2)26)10-17(18)23)8-9-25(12)20(27)19-15(21)4-3-5-16(19)22/h3-7,10,12H,8-9,11H2,1-2H3/t12-/m1/s1
InChIKeyLHWCKFIMFPPBND-GFCCVEGCSA-N
MW376.38 g/mol
LogP3.66
Rot. Bonds3

About 1-[4-[(3R)-4-(2,6-difluorobenzoyl)-3-methylpiperazin-1-yl]-3-fluorophenyl]ethanone

1-[4-[(3R)-4-(2,6-difluorobenzoyl)-3-methylpiperazin-1-yl]-3-fluorophenyl]ethanone (PubChem CID 1307415) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is 1-[4-[(3R)-4-(2,6-difluorobenzoyl)-3-methylpiperazin-1-yl]-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R)-4-(2,6-difluorobenzoyl)-3-methylpiperazin-1-yl]-3-fluorophenyl]ethanone
PubChem CID1307415
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name1-[4-[(3R)-4-(2,6-difluorobenzoyl)-3-methylpiperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3c(F)cccc3F)[C@H](C)C2)c(F)c1
InChIInChI=1S/C20H19F3N2O2/c1-12-11-24(18-7-6-14(13(2)26)10-17(18)23)8-9-25(12)20(27)19-15(21)4-3-5-16(19)22/h3-7,10,12H,8-9,11H2,1-2H3/t12-/m1/s1
InChIKeyLHWCKFIMFPPBND-GFCCVEGCSA-N
XLogP3.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-acetyl-2-fluorophenyl)-2-methylpiperazin-1-yl]butan-1-one
CID 6486925
N-[3-[(2S)-4-(2-fluorophenyl)-2-methylpiperazine-1-carbonyl]phenyl]acetamide
CID 124846255
1-[3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]ethanone
CID 63170198
1-[3-fluoro-4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 18098126
1-[3-[(2R)-4-(2-fluorophenyl)-2-methylpiperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 124743461
1-[4-(4-tert-butylpiperidin-1-yl)-3-fluorophenyl]ethanone
CID 62091090
1-[3-fluoro-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 133313515
1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride
CID 119836988
1-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanone
CID 66393471
1-[3-fluoro-4-(4-methylsulfanylpiperidin-1-yl)phenyl]ethanone
CID 114237147
1-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 43008395
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-bromo-6-fluorobenzamide
CID 133440629

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-4-(2,6-difluorobenzoyl)-3-methylpiperazin-1-yl]-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[(3R)-4-(2,6-difluorobenzoyl)-3-methylpiperazin-1-yl]-3-fluorophenyl]ethanone (CID 1307415) is 1-[4-[(3R)-4-(2,6-difluorobenzoyl)-3-methylpiperazin-1-yl]-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[(3R)-4-(2,6-difluorobenzoyl)-3-methylpiperazin-1-yl]-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[(3R)-4-(2,6-difluorobenzoyl)-3-methylpiperazin-1-yl]-3-fluorophenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3c(F)cccc3F)[C@H](C)C2)c(F)c1.
What is the InChIKey of 1-[4-[(3R)-4-(2,6-difluorobenzoyl)-3-methylpiperazin-1-yl]-3-fluorophenyl]ethanone?
The InChIKey is LHWCKFIMFPPBND-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c1-12-11-24(18-7-6-14(13(2)26)10-17(18)23)8-9-25(12)20(27)19-15(21)4-3-5-16(19)22/h3-7,10,12H,8-9,11H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-[4-[(3R)-4-(2,6-difluorobenzoyl)-3-methylpiperazin-1-yl]-3-fluorophenyl]ethanone?
1-[4-[(3R)-4-(2,6-difluorobenzoyl)-3-methylpiperazin-1-yl]-3-fluorophenyl]ethanone has a molecular weight of 376.38 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-4-(2,6-difluorobenzoyl)-3-methylpiperazin-1-yl]-3-fluorophenyl]ethanone is sourced from PubChem (CID 1307415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).