4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]piperidine-3-carboxamide

C28H40F2N6O — CID 145087448

About 4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]piperidine-3-carboxamide

4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]piperidine-3-carboxamide (PubChem CID 145087448) has the molecular formula C28H40F2N6O and a molecular weight of 514.67 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]piperidine-3-carboxamide
• PubChem CID: 145087448
• Molecular Formula: C28H40F2N6O
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.32
• IUPAC Name: 4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]piperidine-3-carboxamide
• SMILES: Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CNCCC1(F)F)c1ccccc1
• InChI: InChI=1S/C28H40F2N6O/c1-18(2)26-34-33-19(3)36(26)23-15-21-9-10-22(16-23)35(21)14-11-25(20-7-5-4-6-8-20)32-27(37)24-17-31-13-12-28(24,29)30/h4-8,18,21-25,31H,9-17H2,1-3H3,(H,32,37)/t21-,22+,23?,24?,25-/m0/s1
• InChIKey: IIQMCOYLZSCIPY-NYYHUVJVSA-N
• XLogP: 4.37
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]piperidine-3-carboxamide?

The IUPAC name of 4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]piperidine-3-carboxamide (CID 145087448) is 4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]piperidine-3-carboxamide.

What is the SMILES notation for 4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]piperidine-3-carboxamide?

The canonical SMILES for 4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]piperidine-3-carboxamide is Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CNCCC1(F)F)c1ccccc1.

What is the InChIKey of 4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]piperidine-3-carboxamide?

The InChIKey is IIQMCOYLZSCIPY-NYYHUVJVSA-N. The full InChI is InChI=1S/C28H40F2N6O/c1-18(2)26-34-33-19(3)36(26)23-15-21-9-10-22(16-23)35(21)14-11-25(20-7-5-4-6-8-20)32-27(37)24-17-31-13-12-28(24,29)30/h4-8,18,21-25,31H,9-17H2,1-3H3,(H,32,37)/t21-,22+,23?,24?,25-/m0/s1.

What are the key properties of 4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]piperidine-3-carboxamide?

4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]piperidine-3-carboxamide has a molecular weight of 514.67 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]piperidine-3-carboxamide is sourced from PubChem (CID 145087448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).