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

About 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

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 (PubChem CID 24799873) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	24799873
Molecular Formula	C22H26F3N5O2
Molecular Weight	449.48 g/mol
Exact Mass	449.20
IUPAC Name	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
SMILES	N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@@H]2CC[C@@H](C1)N2C(=O)CNC(=O)Cc1cnc[nH]1
InChI	InChI=1S/C22H26F3N5O2/c23-17-8-19(25)18(24)5-12(17)6-20(26)13-3-15-1-2-16(4-13)30(15)22(32)10-28-21(31)7-14-9-27-11-29-14/h5,8-9,11,13,15-16,20H,1-4,6-7,10,26H2,(H,27,29)(H,28,31)/t15-,16-,20+/m0/s1
InChIKey	HICCYLMWQVCVOS-TWOQFEAHSA-N
XLogP	1.83
TPSA	104.11 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.48
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@@H]2CC[C@@H](C1)N2C(=O)CNC(=O)Cc1cnc[nH]1.

What is the InChIKey of 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?

The InChIKey is HICCYLMWQVCVOS-TWOQFEAHSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c23-17-8-19(25)18(24)5-12(17)6-20(26)13-3-15-1-2-16(4-13)30(15)22(32)10-28-21(31)7-14-9-27-11-29-14/h5,8-9,11,13,15-16,20H,1-4,6-7,10,26H2,(H,27,29)(H,28,31)/t15-,16-,20+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 449.48 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 24799873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).