N-butyl-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

C40H49F2N5O — CID 44573343

About N-butyl-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

N-butyl-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 44573343) has the molecular formula C40H49F2N5O and a molecular weight of 653.86 g/mol. Its IUPAC name is N-butyl-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: N-butyl-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: 44573343
• Molecular Formula: C40H49F2N5O
• Molecular Weight: 653.86 g/mol
• Exact Mass: 653.39
• IUPAC Name: N-butyl-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: CCCCNC(=O)C(c1ccc(F)cc1)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2cccc(F)c2)CC1
• InChI: InChI=1S/C40H49F2N5O/c1-3-4-21-43-39(48)38(29-12-14-31(41)15-13-29)45-22-18-40(19-23-45,30-8-7-9-32(42)25-30)20-24-46-33-16-17-34(46)27-35(26-33)47-28(2)44-36-10-5-6-11-37(36)47/h5-15,25,33-35,38H,3-4,16-24,26-27H2,1-2H3,(H,43,48)/t33-,34+,35?,38?
• InChIKey: PMPCCRHJWGIZEY-ONCDCQARSA-N
• XLogP: 7.87
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-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 N-butyl-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 44573343) is N-butyl-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 N-butyl-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 N-butyl-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 CCCCNC(=O)C(c1ccc(F)cc1)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2cccc(F)c2)CC1.

What is the InChIKey of N-butyl-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 PMPCCRHJWGIZEY-ONCDCQARSA-N. The full InChI is InChI=1S/C40H49F2N5O/c1-3-4-21-43-39(48)38(29-12-14-31(41)15-13-29)45-22-18-40(19-23-45,30-8-7-9-32(42)25-30)20-24-46-33-16-17-34(46)27-35(26-33)47-28(2)44-36-10-5-6-11-37(36)47/h5-15,25,33-35,38H,3-4,16-24,26-27H2,1-2H3,(H,43,48)/t33-,34+,35?,38?.

What are the key properties of N-butyl-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?

N-butyl-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 653.86 g/mol, XLogP of 7.87, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-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 44573343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).