(2S)-N'-(1-benzylpiperidin-4-yl)-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide

C44H46F3N5O5 — CID 174224238

About (2S)-N'-(1-benzylpiperidin-4-yl)-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide

(2S)-N'-(1-benzylpiperidin-4-yl)-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide (PubChem CID 174224238) has the molecular formula C44H46F3N5O5 and a molecular weight of 781.88 g/mol. Its IUPAC name is (2S)-N'-(1-benzylpiperidin-4-yl)-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide.

Molecular Properties

• Compound Name: (2S)-N'-(1-benzylpiperidin-4-yl)-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide
• PubChem CID: 174224238
• Molecular Formula: C44H46F3N5O5
• Molecular Weight: 781.88 g/mol
• Exact Mass: 781.35
• IUPAC Name: (2S)-N'-(1-benzylpiperidin-4-yl)-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide
• SMILES: O=C(C[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)C(N2C(=O)OC[C@@H]2c2ccccc2)C1CCc1ccccc1)NC1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C44H46F3N5O5/c45-44(46,47)34-18-10-15-32(25-34)27-48-41(54)37(26-39(53)49-35-21-23-50(24-22-35)28-31-13-6-2-7-14-31)51-36(20-19-30-11-4-1-5-12-30)40(42(51)55)52-38(29-57-43(52)56)33-16-8-3-9-17-33/h1-18,25,35-38,40H,19-24,26-29H2,(H,48,54)(H,49,53)/t36?,37-,38+,40?/m0/s1
• InChIKey: OPBYYHYHOWKZLJ-UFNKCTNESA-N
• XLogP: 6.27
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.88
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-(1-benzylpiperidin-4-yl)-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide?

The IUPAC name of (2S)-N'-(1-benzylpiperidin-4-yl)-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide (CID 174224238) is (2S)-N'-(1-benzylpiperidin-4-yl)-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide.

What is the SMILES notation for (2S)-N'-(1-benzylpiperidin-4-yl)-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide?

The canonical SMILES for (2S)-N'-(1-benzylpiperidin-4-yl)-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide is O=C(C[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)C(N2C(=O)OC[C@@H]2c2ccccc2)C1CCc1ccccc1)NC1CCN(Cc2ccccc2)CC1.

What is the InChIKey of (2S)-N'-(1-benzylpiperidin-4-yl)-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide?

The InChIKey is OPBYYHYHOWKZLJ-UFNKCTNESA-N. The full InChI is InChI=1S/C44H46F3N5O5/c45-44(46,47)34-18-10-15-32(25-34)27-48-41(54)37(26-39(53)49-35-21-23-50(24-22-35)28-31-13-6-2-7-14-31)51-36(20-19-30-11-4-1-5-12-30)40(42(51)55)52-38(29-57-43(52)56)33-16-8-3-9-17-33/h1-18,25,35-38,40H,19-24,26-29H2,(H,48,54)(H,49,53)/t36?,37-,38+,40?/m0/s1.

What are the key properties of (2S)-N'-(1-benzylpiperidin-4-yl)-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide?

(2S)-N'-(1-benzylpiperidin-4-yl)-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide has a molecular weight of 781.88 g/mol, XLogP of 6.27, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-(1-benzylpiperidin-4-yl)-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide is sourced from PubChem (CID 174224238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).