tert-butyl (2R)-4-[4-[3-(propan-2-ylamino)phenyl]triazol-1-yl]-2-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate

C32H39F3N6O3 — CID 166344893

About tert-butyl (2R)-4-[4-[3-(propan-2-ylamino)phenyl]triazol-1-yl]-2-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-4-[4-[3-(propan-2-ylamino)phenyl]triazol-1-yl]-2-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 166344893) has the molecular formula C32H39F3N6O3 and a molecular weight of 612.70 g/mol. Its IUPAC name is tert-butyl (2R)-4-[4-[3-(propan-2-ylamino)phenyl]triazol-1-yl]-2-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[4-[3-(propan-2-ylamino)phenyl]triazol-1-yl]-2-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
• PubChem CID: 166344893
• Molecular Formula: C32H39F3N6O3
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.30
• IUPAC Name: tert-butyl (2R)-4-[4-[3-(propan-2-ylamino)phenyl]triazol-1-yl]-2-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)Nc1cccc(-c2cn(C3C[C@H](C(=O)N4CCC(c5cc(F)c(F)c(F)c5)CC4)N(C(=O)OC(C)(C)C)C3)nn2)c1
• InChI: InChI=1S/C32H39F3N6O3/c1-19(2)36-23-8-6-7-21(13-23)27-18-41(38-37-27)24-16-28(40(17-24)31(43)44-32(3,4)5)30(42)39-11-9-20(10-12-39)22-14-25(33)29(35)26(34)15-22/h6-8,13-15,18-20,24,28,36H,9-12,16-17H2,1-5H3/t24?,28-/m1/s1
• InChIKey: CNXIDSGKEGRPEV-ITCMONMYSA-N
• XLogP: 6.14
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.70
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[4-[3-(propan-2-ylamino)phenyl]triazol-1-yl]-2-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[4-[3-(propan-2-ylamino)phenyl]triazol-1-yl]-2-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 166344893) is tert-butyl (2R)-4-[4-[3-(propan-2-ylamino)phenyl]triazol-1-yl]-2-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[4-[3-(propan-2-ylamino)phenyl]triazol-1-yl]-2-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[4-[3-(propan-2-ylamino)phenyl]triazol-1-yl]-2-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)Nc1cccc(-c2cn(C3C[C@H](C(=O)N4CCC(c5cc(F)c(F)c(F)c5)CC4)N(C(=O)OC(C)(C)C)C3)nn2)c1.

What is the InChIKey of tert-butyl (2R)-4-[4-[3-(propan-2-ylamino)phenyl]triazol-1-yl]-2-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

The InChIKey is CNXIDSGKEGRPEV-ITCMONMYSA-N. The full InChI is InChI=1S/C32H39F3N6O3/c1-19(2)36-23-8-6-7-21(13-23)27-18-41(38-37-27)24-16-28(40(17-24)31(43)44-32(3,4)5)30(42)39-11-9-20(10-12-39)22-14-25(33)29(35)26(34)15-22/h6-8,13-15,18-20,24,28,36H,9-12,16-17H2,1-5H3/t24?,28-/m1/s1.

What are the key properties of tert-butyl (2R)-4-[4-[3-(propan-2-ylamino)phenyl]triazol-1-yl]-2-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-4-[4-[3-(propan-2-ylamino)phenyl]triazol-1-yl]-2-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 612.70 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[4-[3-(propan-2-ylamino)phenyl]triazol-1-yl]-2-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166344893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).