(1-benzyl-4,4-difluoropiperidin-3-yl)-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]methanone

C31H39BrF2N6O — CID 166353356

About (1-benzyl-4,4-difluoropiperidin-3-yl)-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]methanone

(1-benzyl-4,4-difluoropiperidin-3-yl)-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 166353356) has the molecular formula C31H39BrF2N6O and a molecular weight of 629.59 g/mol. Its IUPAC name is (1-benzyl-4,4-difluoropiperidin-3-yl)-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (1-benzyl-4,4-difluoropiperidin-3-yl)-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]methanone
• PubChem CID: 166353356
• Molecular Formula: C31H39BrF2N6O
• Molecular Weight: 629.59 g/mol
• Exact Mass: 628.23
• IUPAC Name: (1-benzyl-4,4-difluoropiperidin-3-yl)-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]methanone
• SMILES: Cc1cc([C@@H](C)n2cc(CN3[C@H](C)CN(C(=O)C4CN(Cc5ccccc5)CCC4(F)F)C[C@@H]3C)nn2)ccc1Br
• InChI: InChI=1S/C31H39BrF2N6O/c1-21-14-26(10-11-29(21)32)24(4)40-19-27(35-36-40)18-39-22(2)15-38(16-23(39)3)30(41)28-20-37(13-12-31(28,33)34)17-25-8-6-5-7-9-25/h5-11,14,19,22-24,28H,12-13,15-18,20H2,1-4H3/t22-,23+,24-,28?/m1/s1
• InChIKey: XWWZNLOQRIXOAZ-UHYSMRQQSA-N
• XLogP: 5.54
• TPSA: 57.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.59
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-4,4-difluoropiperidin-3-yl)-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]methanone?

The IUPAC name of (1-benzyl-4,4-difluoropiperidin-3-yl)-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]methanone (CID 166353356) is (1-benzyl-4,4-difluoropiperidin-3-yl)-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]methanone.

What is the SMILES notation for (1-benzyl-4,4-difluoropiperidin-3-yl)-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]methanone?

The canonical SMILES for (1-benzyl-4,4-difluoropiperidin-3-yl)-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]methanone is Cc1cc([C@@H](C)n2cc(CN3[C@H](C)CN(C(=O)C4CN(Cc5ccccc5)CCC4(F)F)C[C@@H]3C)nn2)ccc1Br.

What is the InChIKey of (1-benzyl-4,4-difluoropiperidin-3-yl)-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]methanone?

The InChIKey is XWWZNLOQRIXOAZ-UHYSMRQQSA-N. The full InChI is InChI=1S/C31H39BrF2N6O/c1-21-14-26(10-11-29(21)32)24(4)40-19-27(35-36-40)18-39-22(2)15-38(16-23(39)3)30(41)28-20-37(13-12-31(28,33)34)17-25-8-6-5-7-9-25/h5-11,14,19,22-24,28H,12-13,15-18,20H2,1-4H3/t22-,23+,24-,28?/m1/s1.

What are the key properties of (1-benzyl-4,4-difluoropiperidin-3-yl)-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]methanone?

(1-benzyl-4,4-difluoropiperidin-3-yl)-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 629.59 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzyl-4,4-difluoropiperidin-3-yl)-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 166353356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).