1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C32H39F3N4O2 — CID 58728083

About 1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 58728083) has the molecular formula C32H39F3N4O2 and a molecular weight of 568.68 g/mol. Its IUPAC name is 1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
• PubChem CID: 58728083
• Molecular Formula: C32H39F3N4O2
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.30
• IUPAC Name: 1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)COCC(F)(F)F)CC1
• InChI: InChI=1S/C32H39F3N4O2/c1-23-36-28-9-5-6-10-29(28)39(23)27-19-25-11-12-26(20-27)38(25)18-15-31(24-7-3-2-4-8-24)13-16-37(17-14-31)30(40)21-41-22-32(33,34)35/h2-10,25-27H,11-22H2,1H3/t25-,26+,27?
• InChIKey: HOPORULWQDTQDG-ZVBBVAIHSA-N
• XLogP: 6.04
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?

The IUPAC name of 1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 58728083) is 1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

What is the SMILES notation for 1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?

The canonical SMILES for 1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)COCC(F)(F)F)CC1.

What is the InChIKey of 1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?

The InChIKey is HOPORULWQDTQDG-ZVBBVAIHSA-N. The full InChI is InChI=1S/C32H39F3N4O2/c1-23-36-28-9-5-6-10-29(28)39(23)27-19-25-11-12-26(20-27)38(25)18-15-31(24-7-3-2-4-8-24)13-16-37(17-14-31)30(40)21-41-22-32(33,34)35/h2-10,25-27H,11-22H2,1H3/t25-,26+,27?.

What are the key properties of 1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?

1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 568.68 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 58728083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).