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

C23H30F3N3O3 — CID 24801786

IUPACN-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CNC(=O)C1CCOCC1
InChIInChI=1S/C23H30F3N3O3/c24-18-11-20(26)19(25)9-14(18)10-21(27)15-7-16-1-2-17(8-15)29(16)22(30)12-28-23(31)13-3-5-32-6-4-13/h9,11,13,15-17,21H,1-8,10,12,27H2,(H,28,31)/t15?,16?,17?,21-/m1/s1
InChIKeyQYKRJNWKCFAKDN-TXRRYJPOSA-N
MW453.51 g/mol
LogP2.29
Rot. Bonds6

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

N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide (PubChem CID 24801786) has the molecular formula C23H30F3N3O3 and a molecular weight of 453.51 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]oxane-4-carboxamide.

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]oxane-4-carboxamide
PubChem CID24801786
Molecular FormulaC23H30F3N3O3
Molecular Weight453.51 g/mol
Exact Mass453.22
IUPAC NameN-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CNC(=O)C1CCOCC1
InChIInChI=1S/C23H30F3N3O3/c24-18-11-20(26)19(25)9-14(18)10-21(27)15-7-16-1-2-17(8-15)29(16)22(30)12-28-23(31)13-3-5-32-6-4-13/h9,11,13,15-17,21H,1-8,10,12,27H2,(H,28,31)/t15?,16?,17?,21-/m1/s1
InChIKeyQYKRJNWKCFAKDN-TXRRYJPOSA-N
XLogP2.29
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide with MolForge

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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]oxane-4-carboxamide?
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]oxane-4-carboxamide (CID 24801786) is N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide.
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]oxane-4-carboxamide?
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]oxane-4-carboxamide is N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CNC(=O)C1CCOCC1.
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]oxane-4-carboxamide?
The InChIKey is QYKRJNWKCFAKDN-TXRRYJPOSA-N. The full InChI is InChI=1S/C23H30F3N3O3/c24-18-11-20(26)19(25)9-14(18)10-21(27)15-7-16-1-2-17(8-15)29(16)22(30)12-28-23(31)13-3-5-32-6-4-13/h9,11,13,15-17,21H,1-8,10,12,27H2,(H,28,31)/t15?,16?,17?,21-/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]oxane-4-carboxamide?
N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]oxane-4-carboxamide has a molecular weight of 453.51 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]oxane-4-carboxamide is sourced from PubChem (CID 24801786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).