Tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate

C₃₂H₄₀Cl₂F₃N₃O₆S — CID 159569544

About Tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate

Tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate (PubChem CID 159569544) has the molecular formula C₃₂H₄₀Cl₂F₃N₃O₆S and a molecular weight of 722.65 g/mol. Its IUPAC name is tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: Tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate
• PubChem CID: 159569544
• Molecular Formula: C₃₂H₄₀Cl₂F₃N₃O₆S
• Molecular Weight: 722.65 g/mol
• Exact Mass: 721.20
• IUPAC Name: tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate
• SMILES: CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Cl)c(CN2CCC[C@H](N(C)C(=O)CCC(=O)OC(C)(C)C)C2)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H40Cl2F3N3O6S/c1-6-47(44,45)27-10-9-22(33)14-21(27)17-38-30(43)20-15-25(32(35,36)37)24(26(34)16-20)19-40-13-7-8-23(18-40)39(5)28(41)11-12-29(42)46-31(2,3)4/h9-10,14-16,23H,6-8,11-13,17-19H2,1-5H3,(H,38,43)/t23-/m0/s1
• InChIKey: MHQHMAPJKICWQW-QHCPKHFHSA-N
• XLogP: 6.28
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.65
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate?

The IUPAC name of Tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate (CID 159569544) is tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate.

What is the SMILES notation for Tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate?

The canonical SMILES for Tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate is CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Cl)c(CN2CCC[C@H](N(C)C(=O)CCC(=O)OC(C)(C)C)C2)c(C(F)(F)F)c1.

What is the InChIKey of Tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate?

The InChIKey is MHQHMAPJKICWQW-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H40Cl2F3N3O6S/c1-6-47(44,45)27-10-9-22(33)14-21(27)17-38-30(43)20-15-25(32(35,36)37)24(26(34)16-20)19-40-13-7-8-23(18-40)39(5)28(41)11-12-29(42)46-31(2,3)4/h9-10,14-16,23H,6-8,11-13,17-19H2,1-5H3,(H,38,43)/t23-/m0/s1.

What are the key properties of Tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate?

Tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate has a molecular weight of 722.65 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate is sourced from PubChem (CID 159569544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159569544 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.