(2S)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

C42H46F3N5O5 — CID 24751237

About (2S)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

(2S)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 24751237) has the molecular formula C42H46F3N5O5 and a molecular weight of 757.85 g/mol. Its IUPAC name is (2S)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

• Compound Name: (2S)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
• PubChem CID: 24751237
• Molecular Formula: C42H46F3N5O5
• Molecular Weight: 757.85 g/mol
• Exact Mass: 757.35
• IUPAC Name: (2S)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
• SMILES: O=C(NCc1cccc(C(F)(F)F)c1)[C@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
• InChI: InChI=1S/C42H46F3N5O5/c43-42(44,45)32-16-10-13-30(25-32)27-46-39(52)35(26-37(51)48-23-19-33(20-24-48)47-21-8-3-9-22-47)49-34(18-17-29-11-4-1-5-12-29)38(40(49)53)50-36(28-55-41(50)54)31-14-6-2-7-15-31/h1-2,4-7,10-18,25,33-36,38H,3,8-9,19-24,26-28H2,(H,46,52)/b18-17+/t34-,35+,36+,38+/m1/s1
• InChIKey: IVQYNYUJGITSAQ-CVOSGKJNSA-N
• XLogP: 6.04
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.85
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?

The IUPAC name of (2S)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (CID 24751237) is (2S)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

What is the SMILES notation for (2S)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?

The canonical SMILES for (2S)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is O=C(NCc1cccc(C(F)(F)F)c1)[C@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1.

What is the InChIKey of (2S)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?

The InChIKey is IVQYNYUJGITSAQ-CVOSGKJNSA-N. The full InChI is InChI=1S/C42H46F3N5O5/c43-42(44,45)32-16-10-13-30(25-32)27-46-39(52)35(26-37(51)48-23-19-33(20-24-48)47-21-8-3-9-22-47)49-34(18-17-29-11-4-1-5-12-29)38(40(49)53)50-36(28-55-41(50)54)31-14-6-2-7-15-31/h1-2,4-7,10-18,25,33-36,38H,3,8-9,19-24,26-28H2,(H,46,52)/b18-17+/t34-,35+,36+,38+/m1/s1.

What are the key properties of (2S)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?

(2S)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 757.85 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 24751237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).