tert-butyl (2R)-2-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate

C25H28ClF3N6O3 — CID 118625038

About tert-butyl (2R)-2-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 118625038) has the molecular formula C25H28ClF3N6O3 and a molecular weight of 552.99 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 118625038
• Molecular Formula: C25H28ClF3N6O3
• Molecular Weight: 552.99 g/mol
• Exact Mass: 552.19
• IUPAC Name: tert-butyl (2R)-2-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
• InChI: InChI=1S/C25H28ClF3N6O3/c1-24(2,3)38-23(36)35-10-4-5-16(35)13-37-17-8-6-14(7-9-17)20-18(25(27,28)29)11-15(12-19(20)26)31-22-32-21(30)33-34-22/h6-9,11-12,16H,4-5,10,13H2,1-3H3,(H4,30,31,32,33,34)/t16-/m1/s1
• InChIKey: GIHLLTQAVHVKFJ-MRXNPFEDSA-N
• XLogP: 6.25
• TPSA: 118.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.99
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate (CID 118625038) is tert-butyl (2R)-2-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.

What is the InChIKey of tert-butyl (2R)-2-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate?

The InChIKey is GIHLLTQAVHVKFJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28ClF3N6O3/c1-24(2,3)38-23(36)35-10-4-5-16(35)13-37-17-8-6-14(7-9-17)20-18(25(27,28)29)11-15(12-19(20)26)31-22-32-21(30)33-34-22/h6-9,11-12,16H,4-5,10,13H2,1-3H3,(H4,30,31,32,33,34)/t16-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 552.99 g/mol, XLogP of 6.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118625038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).