(4S)-4-(2-aminoethyl)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)piperidin-2-one

C27H27F3N2O — CID 67104520

IUPAC(4S)-4-(2-aminoethyl)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)piperidin-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCN)(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C27H27F3N2O/c1-18(19-2-4-20(5-3-19)24-11-10-23(29)16-25(24)30)32-15-13-27(12-14-31,17-26(32)33)21-6-8-22(28)9-7-21/h2-11,16,18H,12-15,17,31H2,1H3/t18-,27-/m0/s1
InChIKeyAHPCZSUEURRAIW-MYUZEXMDSA-N
MW452.52 g/mol
LogP5.74
Rot. Bonds6

About (4S)-4-(2-aminoethyl)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)piperidin-2-one

(4S)-4-(2-aminoethyl)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)piperidin-2-one (PubChem CID 67104520) has the molecular formula C27H27F3N2O and a molecular weight of 452.52 g/mol. Its IUPAC name is (4S)-4-(2-aminoethyl)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)piperidin-2-one.

Molecular Properties

Compound Name(4S)-4-(2-aminoethyl)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)piperidin-2-one
PubChem CID67104520
Molecular FormulaC27H27F3N2O
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC Name(4S)-4-(2-aminoethyl)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)piperidin-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCN)(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C27H27F3N2O/c1-18(19-2-4-20(5-3-19)24-11-10-23(29)16-25(24)30)32-15-13-27(12-14-31,17-26(32)33)21-6-8-22(28)9-7-21/h2-11,16,18H,12-15,17,31H2,1H3/t18-,27-/m0/s1
InChIKeyAHPCZSUEURRAIW-MYUZEXMDSA-N
XLogP5.74
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S)-4-(2-aminoethyl)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)piperidin-2-one with MolForge

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Related Compounds

N,N-diethyl-4-((3-fluorophenyl)(piperidin-4-ylidene)methyl)benzamide
CID 10570940
Meletimide
CID 15560447
2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexyl}-isobutyramide
CID 21955222
4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexanecarboxylic acid [1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-amide
CID 22293475
Dpi-221
CID 9891642
(3R,3aR,7aR)-2-benzyl-3-[4-fluoro-3-(4-methylphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060500
(4R,5R)-5-amino-1-(2-phenylethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16203033
(4R,5R)-5-amino-1-benzyl-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204463
(4R,5R)-5-amino-1-(3-phenylpropyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204464
(4R,5R)-5-amino-1-[(2S)-2-phenylpropyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204465
N-benzyl-4-phenyl-1-[4-(propan-2-yl)cyclohexyl]piperidine-4-carboxamide
CID 24776412
4-(4-Fluorophenyl)-6-(4-isobutylphenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile (4j)
CID 126842642

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-aminoethyl)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)piperidin-2-one?
The IUPAC name of (4S)-4-(2-aminoethyl)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)piperidin-2-one (CID 67104520) is (4S)-4-(2-aminoethyl)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)piperidin-2-one.
What is the SMILES notation for (4S)-4-(2-aminoethyl)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)piperidin-2-one?
The canonical SMILES for (4S)-4-(2-aminoethyl)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)piperidin-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCN)(c2ccc(F)cc2)CC1=O.
What is the InChIKey of (4S)-4-(2-aminoethyl)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)piperidin-2-one?
The InChIKey is AHPCZSUEURRAIW-MYUZEXMDSA-N. The full InChI is InChI=1S/C27H27F3N2O/c1-18(19-2-4-20(5-3-19)24-11-10-23(29)16-25(24)30)32-15-13-27(12-14-31,17-26(32)33)21-6-8-22(28)9-7-21/h2-11,16,18H,12-15,17,31H2,1H3/t18-,27-/m0/s1.
What are the key properties of (4S)-4-(2-aminoethyl)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)piperidin-2-one?
(4S)-4-(2-aminoethyl)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)piperidin-2-one has a molecular weight of 452.52 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-aminoethyl)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)piperidin-2-one is sourced from PubChem (CID 67104520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).