tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C25H30F3NO5S — CID 134954129

About tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate

tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 134954129) has the molecular formula C25H30F3NO5S and a molecular weight of 513.58 g/mol. Its IUPAC name is tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• PubChem CID: 134954129
• Molecular Formula: C25H30F3NO5S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.18
• IUPAC Name: tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)N2C[C@H](c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)OC(C)(C)C)[C@](C)(O)C2)cc1
• InChI: InChI=1S/C25H30F3NO5S/c1-16-6-12-19(13-7-16)35(32,33)29-14-20(17-8-10-18(11-9-17)25(26,27)28)21(24(5,31)15-29)22(30)34-23(2,3)4/h6-13,20-21,31H,14-15H2,1-5H3/t20-,21+,24-/m1/s1
• InChIKey: QKWJHZDXKNGNCA-ZFGGDYGUSA-N
• XLogP: 4.51
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The IUPAC name of tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 134954129) is tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The canonical SMILES for tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2C[C@H](c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)OC(C)(C)C)[C@](C)(O)C2)cc1.

What is the InChIKey of tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The InChIKey is QKWJHZDXKNGNCA-ZFGGDYGUSA-N. The full InChI is InChI=1S/C25H30F3NO5S/c1-16-6-12-19(13-7-16)35(32,33)29-14-20(17-8-10-18(11-9-17)25(26,27)28)21(24(5,31)15-29)22(30)34-23(2,3)4/h6-13,20-21,31H,14-15H2,1-5H3/t20-,21+,24-/m1/s1.

What are the key properties of tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 513.58 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 134954129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).