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

C19H24F3N3O2 — CID 91464649

IUPACN-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1C2CC[C@H]1CC(C(N)Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C19H24F3N3O2/c1-10(26)24-9-19(27)25-13-2-3-14(25)5-12(4-13)18(23)7-11-6-16(21)17(22)8-15(11)20/h6,8,12-14,18H,2-5,7,9,23H2,1H3,(H,24,26)/t12?,13-,14?,18?/m0/s1
InChIKeyLIFLBXOUOGXAGY-YKXBYNEPSA-N
MW383.41 g/mol
LogP1.88
Rot. Bonds5

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

N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide (PubChem CID 91464649) has the molecular formula C19H24F3N3O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide
PubChem CID91464649
Molecular FormulaC19H24F3N3O2
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC NameN-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1C2CC[C@H]1CC(C(N)Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C19H24F3N3O2/c1-10(26)24-9-19(27)25-13-2-3-14(25)5-12(4-13)18(23)7-11-6-16(21)17(22)8-15(11)20/h6,8,12-14,18H,2-5,7,9,23H2,1H3,(H,24,26)/t12?,13-,14?,18?/m0/s1
InChIKeyLIFLBXOUOGXAGY-YKXBYNEPSA-N
XLogP1.88
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide?
The IUPAC name of 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) is N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1C2CC[C@H]1CC(C(N)Cc1cc(F)c(F)cc1F)C2.
What is the InChIKey of N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide?
The InChIKey is LIFLBXOUOGXAGY-YKXBYNEPSA-N. The full InChI is InChI=1S/C19H24F3N3O2/c1-10(26)24-9-19(27)25-13-2-3-14(25)5-12(4-13)18(23)7-11-6-16(21)17(22)8-15(11)20/h6,8,12-14,18H,2-5,7,9,23H2,1H3,(H,24,26)/t12?,13-,14?,18?/m0/s1.
What are the key properties of N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide?
N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide has a molecular weight of 383.41 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 91464649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).