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

C25H30F3N3O5S — CID 87677783

IUPACN-[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
SMILESCc1ccc(S(=O)(=O)O)cc1.N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CNC=O
InChIInChI=1S/C18H22F3N3O2.C7H8O3S/c19-14-7-16(21)15(20)5-10(14)6-17(22)11-3-12-1-2-13(4-11)24(12)18(26)8-23-9-25;1-6-2-4-7(5-3-6)11(8,9)10/h5,7,9,11-13,17H,1-4,6,8,22H2,(H,23,25);2-5H,1H3,(H,8,9,10)/t11?,12?,13?,17-;/m1./s1
InChIKeyMGPHJCGASDKKKR-RVPXEYRWSA-N
MW541.59 g/mol
LogP2.73
Rot. Bonds7

About 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

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 (PubChem CID 87677783) has the molecular formula C25H30F3N3O5S and a molecular weight of 541.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID87677783
Molecular FormulaC25H30F3N3O5S
Molecular Weight541.59 g/mol
Exact Mass541.19
IUPAC NameN-[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
SMILESCc1ccc(S(=O)(=O)O)cc1.N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CNC=O
InChIInChI=1S/C18H22F3N3O2.C7H8O3S/c19-14-7-16(21)15(20)5-10(14)6-17(22)11-3-12-1-2-13(4-11)24(12)18(26)8-23-9-25;1-6-2-4-7(5-3-6)11(8,9)10/h5,7,9,11-13,17H,1-4,6,8,22H2,(H,23,25);2-5H,1H3,(H,8,9,10)/t11?,12?,13?,17-;/m1./s1
InChIKeyMGPHJCGASDKKKR-RVPXEYRWSA-N
XLogP2.73
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)O)cc1.N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CNC=O.
What is the InChIKey of 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?
The InChIKey is MGPHJCGASDKKKR-RVPXEYRWSA-N. The full InChI is InChI=1S/C18H22F3N3O2.C7H8O3S/c19-14-7-16(21)15(20)5-10(14)6-17(22)11-3-12-1-2-13(4-11)24(12)18(26)8-23-9-25;1-6-2-4-7(5-3-6)11(8,9)10/h5,7,9,11-13,17H,1-4,6,8,22H2,(H,23,25);2-5H,1H3,(H,8,9,10)/t11?,12?,13?,17-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 541.59 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87677783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).