tert-butyl 3-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate

C26H30ClF3N6O4S — CID 85469653

About tert-butyl 3-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate

tert-butyl 3-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 85469653) has the molecular formula C26H30ClF3N6O4S and a molecular weight of 615.08 g/mol. Its IUPAC name is tert-butyl 3-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate
• PubChem CID: 85469653
• Molecular Formula: C26H30ClF3N6O4S
• Molecular Weight: 615.08 g/mol
• Exact Mass: 614.17
• IUPAC Name: tert-butyl 3-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(CS(=O)(=O)c2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)C1
• InChI: InChI=1S/C26H30ClF3N6O4S/c1-25(2,3)40-24(37)36-10-4-5-15(13-36)14-41(38,39)18-8-6-16(7-9-18)21-19(26(28,29)30)11-17(12-20(21)27)32-23-33-22(31)34-35-23/h6-9,11-12,15H,4-5,10,13-14H2,1-3H3,(H4,31,32,33,34,35)
• InChIKey: QFUCTIOCRPQRIF-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 143.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.08
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate (CID 85469653) is tert-butyl 3-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CS(=O)(=O)c2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)C1.

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

The InChIKey is QFUCTIOCRPQRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N6O4S/c1-25(2,3)40-24(37)36-10-4-5-15(13-36)14-41(38,39)18-8-6-16(7-9-18)21-19(26(28,29)30)11-17(12-20(21)27)32-23-33-22(31)34-35-23/h6-9,11-12,15H,4-5,10,13-14H2,1-3H3,(H4,31,32,33,34,35).

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

tert-butyl 3-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 615.08 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 85469653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).