N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2-phenylacetamide

C25H28F3N3O2 — CID 140542826

IUPACN-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2-phenylacetamide
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CNC(=O)Cc1ccccc1
InChIInChI=1S/C25H28F3N3O2/c26-20-13-22(28)21(27)11-16(20)12-23(29)17-9-18-6-7-19(10-17)31(18)25(33)14-30-24(32)8-15-4-2-1-3-5-15/h1-5,11,13,17-19,23H,6-10,12,14,29H2,(H,30,32)/t17?,18?,19?,23-/m1/s1
InChIKeyIAVPJADQSIXWAX-DWLUCLHISA-N
MW459.51 g/mol
LogP3.10
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]-2-phenylacetamide

N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2-phenylacetamide (PubChem CID 140542826) has the molecular formula C25H28F3N3O2 and a molecular weight of 459.51 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]-2-phenylacetamide.

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]-2-phenylacetamide
PubChem CID140542826
Molecular FormulaC25H28F3N3O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC NameN-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2-phenylacetamide
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CNC(=O)Cc1ccccc1
InChIInChI=1S/C25H28F3N3O2/c26-20-13-22(28)21(27)11-16(20)12-23(29)17-9-18-6-7-19(10-17)31(18)25(33)14-30-24(32)8-15-4-2-1-3-5-15/h1-5,11,13,17-19,23H,6-10,12,14,29H2,(H,30,32)/t17?,18?,19?,23-/m1/s1
InChIKeyIAVPJADQSIXWAX-DWLUCLHISA-N
XLogP3.10
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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-[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-[[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-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2-(oxan-4-yl)acetamide
CID 140542809
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
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
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
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
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-[[(5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]benzamide
CID 66940064
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

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]-2-phenylacetamide?
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]-2-phenylacetamide (CID 140542826) is N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2-phenylacetamide.
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]-2-phenylacetamide?
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]-2-phenylacetamide is N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CNC(=O)Cc1ccccc1.
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]-2-phenylacetamide?
The InChIKey is IAVPJADQSIXWAX-DWLUCLHISA-N. The full InChI is InChI=1S/C25H28F3N3O2/c26-20-13-22(28)21(27)11-16(20)12-23(29)17-9-18-6-7-19(10-17)31(18)25(33)14-30-24(32)8-15-4-2-1-3-5-15/h1-5,11,13,17-19,23H,6-10,12,14,29H2,(H,30,32)/t17?,18?,19?,23-/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]-2-phenylacetamide?
N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2-phenylacetamide has a molecular weight of 459.51 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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]-2-phenylacetamide is sourced from PubChem (CID 140542826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).