N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzamide;4-methylbenzenesulfonic acid

C31H33F4N3O5S — CID 87211658

IUPACN-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CNC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25F4N3O2.C7H8O3S/c25-16-3-1-13(2-4-16)24(33)30-12-23(32)31-17-5-6-18(31)8-15(7-17)22(29)10-14-9-20(27)21(28)11-19(14)26;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,9,11,15,17-18,22H,5-8,10,12,29H2,(H,30,33);2-5H,1H3,(H,8,9,10)/t15?,17-,18+,22-;/m1./s1
InChIKeyUYISJROIYKHMTH-NEPUHWJTSA-N
MW635.68 g/mol
LogP4.55
Rot. Bonds7

About N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzamide;4-methylbenzenesulfonic acid

N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzamide;4-methylbenzenesulfonic acid (PubChem CID 87211658) has the molecular formula C31H33F4N3O5S and a molecular weight of 635.68 g/mol. Its IUPAC name is N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzamide;4-methylbenzenesulfonic acid
PubChem CID87211658
Molecular FormulaC31H33F4N3O5S
Molecular Weight635.68 g/mol
Exact Mass635.21
IUPAC NameN-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CNC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25F4N3O2.C7H8O3S/c25-16-3-1-13(2-4-16)24(33)30-12-23(32)31-17-5-6-18(31)8-15(7-17)22(29)10-14-9-20(27)21(28)11-19(14)26;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,9,11,15,17-18,22H,5-8,10,12,29H2,(H,30,33);2-5H,1H3,(H,8,9,10)/t15?,17-,18+,22-;/m1./s1
InChIKeyUYISJROIYKHMTH-NEPUHWJTSA-N
XLogP4.55
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.68
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzamide;4-methylbenzenesulfonic acid with MolForge

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Related Compounds

N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]formamide;4-methylbenzenesulfonic acid
CID 87677783
N-[2-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 76674384
N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 24799183
N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide
CID 91464649
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-[3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonylphenyl]-4-methylbenzenesulfonamide
CID 66940102
3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]propanoylsulfonyl]benzamide;4-methylbenzenesulfonic acid
CID 87211746
2-amino-N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrimidine-4-carboxamide
CID 143553619
N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide
CID 143553671
N-[2-[(1S,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2-(1H-imidazol-5-yl)acetamide
CID 24799873
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-[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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzamide;4-methylbenzenesulfonic acid?
The IUPAC name of N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzamide;4-methylbenzenesulfonic acid (CID 87211658) is N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzamide;4-methylbenzenesulfonic acid?
The canonical SMILES for N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzamide;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzamide;4-methylbenzenesulfonic acid?
The InChIKey is UYISJROIYKHMTH-NEPUHWJTSA-N. The full InChI is InChI=1S/C24H25F4N3O2.C7H8O3S/c25-16-3-1-13(2-4-16)24(33)30-12-23(32)31-17-5-6-18(31)8-15(7-17)22(29)10-14-9-20(27)21(28)11-19(14)26;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,9,11,15,17-18,22H,5-8,10,12,29H2,(H,30,33);2-5H,1H3,(H,8,9,10)/t15?,17-,18+,22-;/m1./s1.
What are the key properties of N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzamide;4-methylbenzenesulfonic acid?
N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzamide;4-methylbenzenesulfonic acid has a molecular weight of 635.68 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87211658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).