2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetamide

C36H41F2N5O — CID 44573342

About 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetamide

2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetamide (PubChem CID 44573342) has the molecular formula C36H41F2N5O and a molecular weight of 597.75 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetamide
• PubChem CID: 44573342
• Molecular Formula: C36H41F2N5O
• Molecular Weight: 597.75 g/mol
• Exact Mass: 597.33
• IUPAC Name: 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetamide
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(C(N)=O)c2ccc(F)cc2)CC1
• InChI: InChI=1S/C36H41F2N5O/c1-24-40-32-7-2-3-8-33(32)43(24)31-22-29-13-14-30(23-31)42(29)20-17-36(26-5-4-6-28(38)21-26)15-18-41(19-16-36)34(35(39)44)25-9-11-27(37)12-10-25/h2-12,21,29-31,34H,13-20,22-23H2,1H3,(H2,39,44)/t29-,30+,31?,34?
• InChIKey: KVGVPXHSSHDBTN-RNUQGJNHSA-N
• XLogP: 6.44
• TPSA: 67.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.75
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetamide (CID 44573342) is 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(C(N)=O)c2ccc(F)cc2)CC1.

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

The InChIKey is KVGVPXHSSHDBTN-RNUQGJNHSA-N. The full InChI is InChI=1S/C36H41F2N5O/c1-24-40-32-7-2-3-8-33(32)43(24)31-22-29-13-14-30(23-31)42(29)20-17-36(26-5-4-6-28(38)21-26)15-18-41(19-16-36)34(35(39)44)25-9-11-27(37)12-10-25/h2-12,21,29-31,34H,13-20,22-23H2,1H3,(H2,39,44)/t29-,30+,31?,34?.

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

2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetamide has a molecular weight of 597.75 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 44573342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).