1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone

C20H22F2N2O — CID 25381608

IUPAC1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN2CCC[C@@H](Nc3ccc(F)c(F)c3)C2)c1
InChIInChI=1S/C20H22F2N2O/c1-14(25)16-5-2-4-15(10-16)12-24-9-3-6-18(13-24)23-17-7-8-19(21)20(22)11-17/h2,4-5,7-8,10-11,18,23H,3,6,9,12-13H2,1H3/t18-/m1/s1
InChIKeyBGKPRPDSCVBWBW-GOSISDBHSA-N
MW344.41 g/mol
LogP4.24
Rot. Bonds5

About 1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone

1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone (PubChem CID 25381608) has the molecular formula C20H22F2N2O and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone
PubChem CID25381608
Molecular FormulaC20H22F2N2O
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN2CCC[C@@H](Nc3ccc(F)c(F)c3)C2)c1
InChIInChI=1S/C20H22F2N2O/c1-14(25)16-5-2-4-15(10-16)12-24-9-3-6-18(13-24)23-17-7-8-19(21)20(22)11-17/h2,4-5,7-8,10-11,18,23H,3,6,9,12-13H2,1H3/t18-/m1/s1
InChIKeyBGKPRPDSCVBWBW-GOSISDBHSA-N
XLogP4.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(3-anilinopiperidin-1-yl)methyl]phenyl]ethanone
CID 45214467
(3R)-N-(3,4-difluorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-amine
CID 25370484
(3S)-N-(3,4-difluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
CID 25381174
[5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]furan-2-yl]methanol
CID 45253063
N-(3-bromo-4-fluorophenyl)-3-[(3-hydroxypiperidin-1-yl)methyl]benzamide
CID 130255032
2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-6-ethoxyphenol
CID 45241710
N-(3,4-difluorophenyl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide
CID 53283469
1-[3-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 25453186
2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol
CID 42213563
[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 26398252
(3R)-N-(3,4-difluorophenyl)-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-3-amine
CID 26320088
N-[[1-[(3-acetylphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide
CID 45228883

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone (CID 25381608) is 1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone is CC(=O)c1cccc(CN2CCC[C@@H](Nc3ccc(F)c(F)c3)C2)c1.
What is the InChIKey of 1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone?
The InChIKey is BGKPRPDSCVBWBW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22F2N2O/c1-14(25)16-5-2-4-15(10-16)12-24-9-3-6-18(13-24)23-17-7-8-19(21)20(22)11-17/h2,4-5,7-8,10-11,18,23H,3,6,9,12-13H2,1H3/t18-/m1/s1.
What are the key properties of 1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone?
1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone has a molecular weight of 344.41 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 25381608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).