1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-phenylbutan-1-one

C23H27F3N2O — CID 70311550

IUPAC1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-phenylbutan-1-one
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C23H27F3N2O/c24-19-15-21(26)20(25)13-18(19)14-22(27)17-9-11-28(12-10-17)23(29)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,13,15,17,22H,4,7-12,14,27H2/t22-/m1/s1
InChIKeyQCVAZBKEJUAJHY-JOCHJYFZSA-N
MW404.48 g/mol
LogP4.24
Rot. Bonds7

About 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-phenylbutan-1-one

1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-phenylbutan-1-one (PubChem CID 70311550) has the molecular formula C23H27F3N2O and a molecular weight of 404.48 g/mol. Its IUPAC name is 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-phenylbutan-1-one
PubChem CID70311550
Molecular FormulaC23H27F3N2O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-phenylbutan-1-one
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C23H27F3N2O/c24-19-15-21(26)20(25)13-18(19)14-22(27)17-9-11-28(12-10-17)23(29)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,13,15,17,22H,4,7-12,14,27H2/t22-/m1/s1
InChIKeyQCVAZBKEJUAJHY-JOCHJYFZSA-N
XLogP4.24
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid
CID 77201729
1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[benzyl(dimethylidene)-λ6-sulfanyl]propan-1-one
CID 143553556
1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one
CID 70312100
3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-N-ethyl-3-oxopropanamide
CID 70311276
N-[2-[(1R,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide
CID 24799360
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 110891683
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2-phenylacetamide
CID 140542826
N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide;but-2-enedioic acid
CID 66940090
4-amino-3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carbonyl]-4-oxobutane-2-sulfonic acid
CID 87211670
N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]cyclopropanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide
CID 159378359
1-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 95874166

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-phenylbutan-1-one (CID 70311550) is 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-phenylbutan-1-one is N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CCCc2ccccc2)CC1.
What is the InChIKey of 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is QCVAZBKEJUAJHY-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H27F3N2O/c24-19-15-21(26)20(25)13-18(19)14-22(27)17-9-11-28(12-10-17)23(29)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,13,15,17,22H,4,7-12,14,27H2/t22-/m1/s1.
What are the key properties of 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-phenylbutan-1-one?
1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 404.48 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 70311550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).