2-tert-butyl-4-[4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid

C32H40F5N3O5S — CID 67116676

About 2-tert-butyl-4-[4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid

2-tert-butyl-4-[4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid (PubChem CID 67116676) has the molecular formula C32H40F5N3O5S and a molecular weight of 673.75 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
• PubChem CID: 67116676
• Molecular Formula: C32H40F5N3O5S
• Molecular Weight: 673.75 g/mol
• Exact Mass: 673.26
• IUPAC Name: 2-tert-butyl-4-[4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
• SMILES: CC(C)(C)C1CC(S(=O)(=O)N2CCC(c3cc(F)c(OC4CN(Cc5ccc(C(F)(F)F)cc5)C4)c(F)c3)CC2)CCN1C(=O)O
• InChI: InChI=1S/C32H40F5N3O5S/c1-31(2,3)28-16-25(10-13-40(28)30(41)42)46(43,44)39-11-8-21(9-12-39)22-14-26(33)29(27(34)15-22)45-24-18-38(19-24)17-20-4-6-23(7-5-20)32(35,36)37/h4-7,14-15,21,24-25,28H,8-13,16-19H2,1-3H3,(H,41,42)
• InChIKey: JEVMQPQREDXXQL-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.75
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-[4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid (CID 67116676) is 2-tert-butyl-4-[4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-[4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-[4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid is CC(C)(C)C1CC(S(=O)(=O)N2CCC(c3cc(F)c(OC4CN(Cc5ccc(C(F)(F)F)cc5)C4)c(F)c3)CC2)CCN1C(=O)O.

What is the InChIKey of 2-tert-butyl-4-[4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid?

The InChIKey is JEVMQPQREDXXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F5N3O5S/c1-31(2,3)28-16-25(10-13-40(28)30(41)42)46(43,44)39-11-8-21(9-12-39)22-14-26(33)29(27(34)15-22)45-24-18-38(19-24)17-20-4-6-23(7-5-20)32(35,36)37/h4-7,14-15,21,24-25,28H,8-13,16-19H2,1-3H3,(H,41,42).

What are the key properties of 2-tert-butyl-4-[4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid?

2-tert-butyl-4-[4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid has a molecular weight of 673.75 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67116676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).