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

C43H48F3N5O6 — CID 67530558

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

2-[2-[2-(2-methoxyphenyl)ethenyl]-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 67530558) has the molecular formula C43H48F3N5O6 and a molecular weight of 787.88 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxyphenyl)ethenyl]-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

• Compound Name: 2-[2-[2-(2-methoxyphenyl)ethenyl]-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
• PubChem CID: 67530558
• Molecular Formula: C43H48F3N5O6
• Molecular Weight: 787.88 g/mol
• Exact Mass: 787.36
• IUPAC Name: 2-[2-[2-(2-methoxyphenyl)ethenyl]-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
• SMILES: COc1ccccc1C=CC1C(N2C(=O)OC[C@@H]2c2ccccc2)C(=O)N1C(CC(=O)N1CCC(N2CCCCC2)CC1)C(=O)NCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C43H48F3N5O6/c1-56-37-16-7-6-14-31(37)17-18-34-39(51-36(28-57-42(51)55)30-12-4-2-5-13-30)41(54)50(34)35(40(53)47-27-29-11-10-15-32(25-29)43(44,45)46)26-38(52)49-23-19-33(20-24-49)48-21-8-3-9-22-48/h2,4-7,10-18,25,33-36,39H,3,8-9,19-24,26-28H2,1H3,(H,47,53)/t34?,35?,36-,39?/m1/s1
• InChIKey: YFIFJGCBOSCQPE-RNOUGUPUSA-N
• XLogP: 6.05
• TPSA: 111.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.88
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-(2-methoxyphenyl)ethenyl]-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (CID 67530558) is 2-[2-[2-(2-methoxyphenyl)ethenyl]-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

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

The canonical SMILES for 2-[2-[2-(2-methoxyphenyl)ethenyl]-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is COc1ccccc1C=CC1C(N2C(=O)OC[C@@H]2c2ccccc2)C(=O)N1C(CC(=O)N1CCC(N2CCCCC2)CC1)C(=O)NCc1cccc(C(F)(F)F)c1.

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

The InChIKey is YFIFJGCBOSCQPE-RNOUGUPUSA-N. The full InChI is InChI=1S/C43H48F3N5O6/c1-56-37-16-7-6-14-31(37)17-18-34-39(51-36(28-57-42(51)55)30-12-4-2-5-13-30)41(54)50(34)35(40(53)47-27-29-11-10-15-32(25-29)43(44,45)46)26-38(52)49-23-19-33(20-24-49)48-21-8-3-9-22-48/h2,4-7,10-18,25,33-36,39H,3,8-9,19-24,26-28H2,1H3,(H,47,53)/t34?,35?,36-,39?/m1/s1.

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

2-[2-[2-(2-methoxyphenyl)ethenyl]-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 787.88 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2-methoxyphenyl)ethenyl]-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 67530558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).