1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one

C19H27F3N2O3S — CID 70312100

IUPAC1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one
SMILESCC(C)S(=O)(=O)CCC(=O)N1CCC(C(N)Cc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C19H27F3N2O3S/c1-12(2)28(26,27)8-5-19(25)24-6-3-13(4-7-24)18(23)10-14-9-16(21)17(22)11-15(14)20/h9,11-13,18H,3-8,10,23H2,1-2H3
InChIKeyLOKLNDANIHNZOU-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.43
Rot. Bonds7

About 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one

1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one (PubChem CID 70312100) has the molecular formula C19H27F3N2O3S and a molecular weight of 420.50 g/mol. Its IUPAC name is 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one
PubChem CID70312100
Molecular FormulaC19H27F3N2O3S
Molecular Weight420.50 g/mol
Exact Mass420.17
IUPAC Name1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one
SMILESCC(C)S(=O)(=O)CCC(=O)N1CCC(C(N)Cc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C19H27F3N2O3S/c1-12(2)28(26,27)8-5-19(25)24-6-3-13(4-7-24)18(23)10-14-9-16(21)17(22)11-15(14)20/h9,11-13,18H,3-8,10,23H2,1-2H3
InChIKeyLOKLNDANIHNZOU-UHFFFAOYSA-N
XLogP2.43
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-N-ethyl-3-oxopropanamide
CID 70311276
1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 70311550
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
tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 44592508
1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 58137532
N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide
CID 91289973
1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(oxan-2-ylmethylsulfonyl)propan-1-one
CID 157492624
(1R)-1-(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanamine
CID 91321890
N-[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 66940219

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one?
The IUPAC name of 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one (CID 70312100) is 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one.
What is the SMILES notation for 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one?
The canonical SMILES for 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one is CC(C)S(=O)(=O)CCC(=O)N1CCC(C(N)Cc2cc(F)c(F)cc2F)CC1.
What is the InChIKey of 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one?
The InChIKey is LOKLNDANIHNZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O3S/c1-12(2)28(26,27)8-5-19(25)24-6-3-13(4-7-24)18(23)10-14-9-16(21)17(22)11-15(14)20/h9,11-13,18H,3-8,10,23H2,1-2H3.
What are the key properties of 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one?
1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one has a molecular weight of 420.50 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one is sourced from PubChem (CID 70312100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).