tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]pyrrolidine-1-carboxylate

C32H40BrFN6O3 — CID 166353880

About tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 166353880) has the molecular formula C32H40BrFN6O3 and a molecular weight of 655.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 166353880
• Molecular Formula: C32H40BrFN6O3
• Molecular Weight: 655.61 g/mol
• Exact Mass: 654.23
• IUPAC Name: tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]pyrrolidine-1-carboxylate
• SMILES: Cc1cccc(C)c1NCc1cn(C2C[C@@H](C(=O)N3CCC(c4ccc(Br)cc4F)CC3)N(C(=O)OC(C)(C)C)C2)nn1
• InChI: InChI=1S/C32H40BrFN6O3/c1-20-7-6-8-21(2)29(20)35-17-24-18-40(37-36-24)25-16-28(39(19-25)31(42)43-32(3,4)5)30(41)38-13-11-22(12-14-38)26-10-9-23(33)15-27(26)34/h6-10,15,18,22,25,28,35H,11-14,16-17,19H2,1-5H3/t25?,28-/m0/s1
• InChIKey: DSTZYJDGJKESLM-NMXAJACMSA-N
• XLogP: 6.37
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.61
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]pyrrolidine-1-carboxylate (CID 166353880) is tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]pyrrolidine-1-carboxylate is Cc1cccc(C)c1NCc1cn(C2C[C@@H](C(=O)N3CCC(c4ccc(Br)cc4F)CC3)N(C(=O)OC(C)(C)C)C2)nn1.

What is the InChIKey of tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is DSTZYJDGJKESLM-NMXAJACMSA-N. The full InChI is InChI=1S/C32H40BrFN6O3/c1-20-7-6-8-21(2)29(20)35-17-24-18-40(37-36-24)25-16-28(39(19-25)31(42)43-32(3,4)5)30(41)38-13-11-22(12-14-38)26-10-9-23(33)15-27(26)34/h6-10,15,18,22,25,28,35H,11-14,16-17,19H2,1-5H3/t25?,28-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 655.61 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166353880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).