N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-4-piperidin-1-ylpiperidine-1-carboxamide;tert-butyl (3R)-3-[[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-3-fluoropyrrolidine-1-carboxylate

C79H110F2N12O4 — CID 159876929

About N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-4-piperidin-1-ylpiperidine-1-carboxamide;tert-butyl (3R)-3-[[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-3-fluoropyrrolidine-1-carboxylate

N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-4-piperidin-1-ylpiperidine-1-carboxamide;tert-butyl (3R)-3-[[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-3-fluoropyrrolidine-1-carboxylate (PubChem CID 159876929) has the molecular formula C79H110F2N12O4 and a molecular weight of 1329.82 g/mol. Its IUPAC name is N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-4-piperidin-1-ylpiperidine-1-carboxamide;tert-butyl (3R)-3-[[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-4-piperidin-1-ylpiperidine-1-carboxamide;tert-butyl (3R)-3-[[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-3-fluoropyrrolidine-1-carboxylate
• PubChem CID: 159876929
• Molecular Formula: C79H110F2N12O4
• Molecular Weight: 1329.82 g/mol
• Exact Mass: 1328.87
• IUPAC Name: N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-4-piperidin-1-ylpiperidine-1-carboxamide;tert-butyl (3R)-3-[[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-3-fluoropyrrolidine-1-carboxylate
• SMILES: CC(C)(C)C(c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@]1(F)CCNC1)C(=O)N1CCC(N2CCCCC2)CC1.CC(C)(C)OC(=O)N1CC[C@@](F)(CN(C(=O)N2CCC(N3CCCCC3)CC2)C(c2nc(-c3ccccc3)cn2Cc2ccccc2)C(C)(C)C)C1
• InChI: InChI=1S/C42H59FN6O3.C37H51FN6O/c1-40(2,3)36(37-44-35(33-18-12-8-13-19-33)29-48(37)28-32-16-10-7-11-17-32)49(31-42(43)22-27-47(30-42)39(51)52-41(4,5)6)38(50)46-25-20-34(21-26-46)45-23-14-9-15-24-45;1-36(2,3)33(34-40-32(30-15-9-5-10-16-30)26-43(34)25-29-13-7-4-8-14-29)44(28-37(38)19-20-39-27-37)35(45)42-23-17-31(18-24-42)41-21-11-6-12-22-41/h7-8,10-13,16-19,29,34,36H,9,14-15,20-28,30-31H2,1-6H3;4-5,7-10,13-16,26,31,33,39H,6,11-12,17-25,27-28H2,1-3H3/t36?,42-;33?,37-/m00/s1
• InChIKey: NTAGTIMYMKKSTQ-FZCHDUBISA-N
• XLogP: 15.17
• TPSA: 130.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.82
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-4-piperidin-1-ylpiperidine-1-carboxamide;tert-butyl (3R)-3-[[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-3-fluoropyrrolidine-1-carboxylate?

The IUPAC name of N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-4-piperidin-1-ylpiperidine-1-carboxamide;tert-butyl (3R)-3-[[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-3-fluoropyrrolidine-1-carboxylate (CID 159876929) is N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-4-piperidin-1-ylpiperidine-1-carboxamide;tert-butyl (3R)-3-[[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-3-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-4-piperidin-1-ylpiperidine-1-carboxamide;tert-butyl (3R)-3-[[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-3-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-4-piperidin-1-ylpiperidine-1-carboxamide;tert-butyl (3R)-3-[[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-3-fluoropyrrolidine-1-carboxylate is CC(C)(C)C(c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@]1(F)CCNC1)C(=O)N1CCC(N2CCCCC2)CC1.CC(C)(C)OC(=O)N1CC[C@@](F)(CN(C(=O)N2CCC(N3CCCCC3)CC2)C(c2nc(-c3ccccc3)cn2Cc2ccccc2)C(C)(C)C)C1.

What is the InChIKey of N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-4-piperidin-1-ylpiperidine-1-carboxamide;tert-butyl (3R)-3-[[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-3-fluoropyrrolidine-1-carboxylate?

The InChIKey is NTAGTIMYMKKSTQ-FZCHDUBISA-N. The full InChI is InChI=1S/C42H59FN6O3.C37H51FN6O/c1-40(2,3)36(37-44-35(33-18-12-8-13-19-33)29-48(37)28-32-16-10-7-11-17-32)49(31-42(43)22-27-47(30-42)39(51)52-41(4,5)6)38(50)46-25-20-34(21-26-46)45-23-14-9-15-24-45;1-36(2,3)33(34-40-32(30-15-9-5-10-16-30)26-43(34)25-29-13-7-4-8-14-29)44(28-37(38)19-20-39-27-37)35(45)42-23-17-31(18-24-42)41-21-11-6-12-22-41/h7-8,10-13,16-19,29,34,36H,9,14-15,20-28,30-31H2,1-6H3;4-5,7-10,13-16,26,31,33,39H,6,11-12,17-25,27-28H2,1-3H3/t36?,42-;33?,37-/m00/s1.

What are the key properties of N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-4-piperidin-1-ylpiperidine-1-carboxamide;tert-butyl (3R)-3-[[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-3-fluoropyrrolidine-1-carboxylate?

N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-4-piperidin-1-ylpiperidine-1-carboxamide;tert-butyl (3R)-3-[[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-3-fluoropyrrolidine-1-carboxylate has a molecular weight of 1329.82 g/mol, XLogP of 15.17, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-4-piperidin-1-ylpiperidine-1-carboxamide;tert-butyl (3R)-3-[[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 159876929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).