N-[(1S)-3-[3-[2-methyl-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide

C28H36F3N5O2 — CID 58861930

About N-[(1S)-3-[3-[2-methyl-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide

N-[(1S)-3-[3-[2-methyl-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide (PubChem CID 58861930) has the molecular formula C28H36F3N5O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is N-[(1S)-3-[3-[2-methyl-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[3-[2-methyl-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
• PubChem CID: 58861930
• Molecular Formula: C28H36F3N5O2
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.28
• IUPAC Name: N-[(1S)-3-[3-[2-methyl-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
• SMILES: CC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nc3c1CN(C(=O)CC(F)(F)F)CC3)C2)c1ccccc1
• InChI: InChI=1S/C28H36F3N5O2/c1-18-32-25-10-12-34(27(38)16-28(29,30)31)17-26(25)36(18)23-14-21-8-9-22(15-23)35(21)13-11-24(33-19(2)37)20-6-4-3-5-7-20/h3-7,21-24H,8-17H2,1-2H3,(H,33,37)/t21?,22?,23?,24-/m0/s1
• InChIKey: VAWWGMSZWQXNEI-GVWQBGCGSA-N
• XLogP: 4.46
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[3-[2-methyl-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide?

The IUPAC name of N-[(1S)-3-[3-[2-methyl-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide (CID 58861930) is N-[(1S)-3-[3-[2-methyl-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide.

What is the SMILES notation for N-[(1S)-3-[3-[2-methyl-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide?

The canonical SMILES for N-[(1S)-3-[3-[2-methyl-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide is CC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nc3c1CN(C(=O)CC(F)(F)F)CC3)C2)c1ccccc1.

What is the InChIKey of N-[(1S)-3-[3-[2-methyl-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide?

The InChIKey is VAWWGMSZWQXNEI-GVWQBGCGSA-N. The full InChI is InChI=1S/C28H36F3N5O2/c1-18-32-25-10-12-34(27(38)16-28(29,30)31)17-26(25)36(18)23-14-21-8-9-22(15-23)35(21)13-11-24(33-19(2)37)20-6-4-3-5-7-20/h3-7,21-24H,8-17H2,1-2H3,(H,33,37)/t21?,22?,23?,24-/m0/s1.

What are the key properties of N-[(1S)-3-[3-[2-methyl-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide?

N-[(1S)-3-[3-[2-methyl-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide has a molecular weight of 531.62 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[3-[2-methyl-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide is sourced from PubChem (CID 58861930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).