1-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-[benzyl(methyl)amino]sulfanylethanone

C25H30F3N3OS — CID 143553587

IUPAC1-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-[benzyl(methyl)amino]sulfanylethanone
SMILESCN(Cc1ccccc1)SCC(=O)N1[C@@H]2CC[C@H]1CC(C(N)Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C25H30F3N3OS/c1-30(14-16-5-3-2-4-6-16)33-15-25(32)31-19-7-8-20(31)10-18(9-19)24(29)12-17-11-22(27)23(28)13-21(17)26/h2-6,11,13,18-20,24H,7-10,12,14-15,29H2,1H3/t18?,19-,20+,24?
InChIKeyJDEAIZNNHBXYKU-UDYWXPHVSA-N
MW477.60 g/mol
LogP4.52
Rot. Bonds8

About 1-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-[benzyl(methyl)amino]sulfanylethanone

1-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-[benzyl(methyl)amino]sulfanylethanone (PubChem CID 143553587) has the molecular formula C25H30F3N3OS and a molecular weight of 477.60 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-[benzyl(methyl)amino]sulfanylethanone.

Molecular Properties

Compound Name1-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-[benzyl(methyl)amino]sulfanylethanone
PubChem CID143553587
Molecular FormulaC25H30F3N3OS
Molecular Weight477.60 g/mol
Exact Mass477.21
IUPAC Name1-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-[benzyl(methyl)amino]sulfanylethanone
SMILESCN(Cc1ccccc1)SCC(=O)N1[C@@H]2CC[C@H]1CC(C(N)Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C25H30F3N3OS/c1-30(14-16-5-3-2-4-6-16)33-15-25(32)31-19-7-8-20(31)10-18(9-19)24(29)12-17-11-22(27)23(28)13-21(17)26/h2-6,11,13,18-20,24H,7-10,12,14-15,29H2,1H3/t18?,19-,20+,24?
InChIKeyJDEAIZNNHBXYKU-UDYWXPHVSA-N
XLogP4.52
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]-2-phenylacetamide
CID 140542826
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-[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-[[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide
CID 66939989
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-[(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
N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide
CID 66939642
N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]acetamide
CID 24799186
3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-methylbenzamide
CID 143553585
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
3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(4-hydroxycyclohexyl)-3-oxopropanamide
CID 140542806
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-[benzyl(methyl)amino]sulfanylethanone?
The IUPAC name of 1-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-[benzyl(methyl)amino]sulfanylethanone (CID 143553587) is 1-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-[benzyl(methyl)amino]sulfanylethanone.
What is the SMILES notation for 1-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-[benzyl(methyl)amino]sulfanylethanone?
The canonical SMILES for 1-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-[benzyl(methyl)amino]sulfanylethanone is CN(Cc1ccccc1)SCC(=O)N1[C@@H]2CC[C@H]1CC(C(N)Cc1cc(F)c(F)cc1F)C2.
What is the InChIKey of 1-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-[benzyl(methyl)amino]sulfanylethanone?
The InChIKey is JDEAIZNNHBXYKU-UDYWXPHVSA-N. The full InChI is InChI=1S/C25H30F3N3OS/c1-30(14-16-5-3-2-4-6-16)33-15-25(32)31-19-7-8-20(31)10-18(9-19)24(29)12-17-11-22(27)23(28)13-21(17)26/h2-6,11,13,18-20,24H,7-10,12,14-15,29H2,1H3/t18?,19-,20+,24?.
What are the key properties of 1-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-[benzyl(methyl)amino]sulfanylethanone?
1-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-[benzyl(methyl)amino]sulfanylethanone has a molecular weight of 477.60 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-[benzyl(methyl)amino]sulfanylethanone is sourced from PubChem (CID 143553587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).