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

C36H46Cl2FN5O2 — CID 142910321

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

N-[(2S)-2,4-dichloro-1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 142910321) has the molecular formula C36H46Cl2FN5O2 and a molecular weight of 670.70 g/mol. Its IUPAC name is N-[(2S)-2,4-dichloro-1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-2,4-dichloro-1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 142910321
• Molecular Formula: C36H46Cl2FN5O2
• Molecular Weight: 670.70 g/mol
• Exact Mass: 669.30
• IUPAC Name: N-[(2S)-2,4-dichloro-1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@](Cl)(C(=O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2cccc(F)c2)CC1)C(C)(C)CCl
• InChI: InChI=1S/C36H46Cl2FN5O2/c1-24-40-31-10-5-6-11-32(31)44(24)30-21-28-12-13-29(22-30)43(28)19-16-35(26-8-7-9-27(39)20-26)14-17-42(18-15-35)33(46)36(38,41-25(2)45)34(3,4)23-37/h5-11,20,28-30H,12-19,21-23H2,1-4H3,(H,41,45)/t28-,29+,30?,36-/m0/s1
• InChIKey: GNILHMYMCSBMKB-MNPRHBLPSA-N
• XLogP: 6.94
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.70
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2,4-dichloro-1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 142910321) is N-[(2S)-2,4-dichloro-1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

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

The canonical SMILES for N-[(2S)-2,4-dichloro-1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is CC(=O)N[C@@](Cl)(C(=O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2cccc(F)c2)CC1)C(C)(C)CCl.

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

The InChIKey is GNILHMYMCSBMKB-MNPRHBLPSA-N. The full InChI is InChI=1S/C36H46Cl2FN5O2/c1-24-40-31-10-5-6-11-32(31)44(24)30-21-28-12-13-29(22-30)43(28)19-16-35(26-8-7-9-27(39)20-26)14-17-42(18-15-35)33(46)36(38,41-25(2)45)34(3,4)23-37/h5-11,20,28-30H,12-19,21-23H2,1-4H3,(H,41,45)/t28-,29+,30?,36-/m0/s1.

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

N-[(2S)-2,4-dichloro-1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 670.70 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2,4-dichloro-1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 142910321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).