4-amino-3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carbonyl]-4-oxobutane-2-sulfonic acid

C18H24F3N3O5S — CID 87211670

IUPAC4-amino-3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carbonyl]-4-oxobutane-2-sulfonic acid
SMILESCC(C(C(N)=O)C(=O)N1CCC([C@H](N)Cc2cc(F)c(F)cc2F)CC1)S(=O)(=O)O
InChIInChI=1S/C18H24F3N3O5S/c1-9(30(27,28)29)16(17(23)25)18(26)24-4-2-10(3-5-24)15(22)7-11-6-13(20)14(21)8-12(11)19/h6,8-10,15-16H,2-5,7,22H2,1H3,(H2,23,25)(H,27,28,29)/t9?,15-,16?/m1/s1
InChIKeyARJJCDYIROANPP-CKHWQTBRSA-N
MW451.47 g/mol
LogP0.59
Rot. Bonds7

About 4-amino-3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carbonyl]-4-oxobutane-2-sulfonic acid

4-amino-3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carbonyl]-4-oxobutane-2-sulfonic acid (PubChem CID 87211670) has the molecular formula C18H24F3N3O5S and a molecular weight of 451.47 g/mol. Its IUPAC name is 4-amino-3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carbonyl]-4-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carbonyl]-4-oxobutane-2-sulfonic acid
PubChem CID87211670
Molecular FormulaC18H24F3N3O5S
Molecular Weight451.47 g/mol
Exact Mass451.14
IUPAC Name4-amino-3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carbonyl]-4-oxobutane-2-sulfonic acid
SMILESCC(C(C(N)=O)C(=O)N1CCC([C@H](N)Cc2cc(F)c(F)cc2F)CC1)S(=O)(=O)O
InChIInChI=1S/C18H24F3N3O5S/c1-9(30(27,28)29)16(17(23)25)18(26)24-4-2-10(3-5-24)15(22)7-11-6-13(20)14(21)8-12(11)19/h6,8-10,15-16H,2-5,7,22H2,1H3,(H2,23,25)(H,27,28,29)/t9?,15-,16?/m1/s1
InChIKeyARJJCDYIROANPP-CKHWQTBRSA-N
XLogP0.59
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one
CID 70312100
tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 44592508
4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid
CID 77201729
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
1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[benzyl(dimethylidene)-λ6-sulfanyl]propan-1-one
CID 143553556
(1R)-1-(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanamine
CID 91321890
1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-1-oxopropane-2-sulfonic acid
CID 87679047
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-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one
CID 143553604
N-[(2R)-1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxopropan-2-yl]acetamide
CID 24800051
N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide
CID 91289973

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carbonyl]-4-oxobutane-2-sulfonic acid?
The IUPAC name of 4-amino-3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carbonyl]-4-oxobutane-2-sulfonic acid (CID 87211670) is 4-amino-3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carbonyl]-4-oxobutane-2-sulfonic acid.
What is the SMILES notation for 4-amino-3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carbonyl]-4-oxobutane-2-sulfonic acid?
The canonical SMILES for 4-amino-3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carbonyl]-4-oxobutane-2-sulfonic acid is CC(C(C(N)=O)C(=O)N1CCC([C@H](N)Cc2cc(F)c(F)cc2F)CC1)S(=O)(=O)O.
What is the InChIKey of 4-amino-3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carbonyl]-4-oxobutane-2-sulfonic acid?
The InChIKey is ARJJCDYIROANPP-CKHWQTBRSA-N. The full InChI is InChI=1S/C18H24F3N3O5S/c1-9(30(27,28)29)16(17(23)25)18(26)24-4-2-10(3-5-24)15(22)7-11-6-13(20)14(21)8-12(11)19/h6,8-10,15-16H,2-5,7,22H2,1H3,(H2,23,25)(H,27,28,29)/t9?,15-,16?/m1/s1.
What are the key properties of 4-amino-3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carbonyl]-4-oxobutane-2-sulfonic acid?
4-amino-3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carbonyl]-4-oxobutane-2-sulfonic acid has a molecular weight of 451.47 g/mol, XLogP of 0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carbonyl]-4-oxobutane-2-sulfonic acid is sourced from PubChem (CID 87211670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).