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

C43H48F3N5O5 — CID 67530336

IUPAC4-oxo-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
SMILESC[C@H](NC(=O)C(CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)C(N2C(=O)OC[C@@H]2c2ccccc2)C1C=Cc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C43H48F3N5O5/c1-29(32-16-11-17-33(26-32)43(44,45)46)47-40(53)36(27-38(52)49-24-20-34(21-25-49)48-22-9-4-10-23-48)50-35(19-18-30-12-5-2-6-13-30)39(41(50)54)51-37(28-56-42(51)55)31-14-7-3-8-15-31/h2-3,5-8,11-19,26,29,34-37,39H,4,9-10,20-25,27-28H2,1H3,(H,47,53)/t29-,35?,36?,37+,39?/m0/s1
InChIKeyZPKHVQNRKMCYGL-IRJKCDMISA-N
MW771.88 g/mol
LogP6.60
Rot. Bonds11

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

4-oxo-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide (PubChem CID 67530336) has the molecular formula C43H48F3N5O5 and a molecular weight of 771.88 g/mol. Its IUPAC name is 4-oxo-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name4-oxo-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
PubChem CID67530336
Molecular FormulaC43H48F3N5O5
Molecular Weight771.88 g/mol
Exact Mass771.36
IUPAC Name4-oxo-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
SMILESC[C@H](NC(=O)C(CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)C(N2C(=O)OC[C@@H]2c2ccccc2)C1C=Cc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C43H48F3N5O5/c1-29(32-16-11-17-33(26-32)43(44,45)46)47-40(53)36(27-38(52)49-24-20-34(21-25-49)48-22-9-4-10-23-48)50-35(19-18-30-12-5-2-6-13-30)39(41(50)54)51-37(28-56-42(51)55)31-14-7-3-8-15-31/h2-3,5-8,11-19,26,29,34-37,39H,4,9-10,20-25,27-28H2,1H3,(H,47,53)/t29-,35?,36?,37+,39?/m0/s1
InChIKeyZPKHVQNRKMCYGL-IRJKCDMISA-N
XLogP6.60
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.88
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-oxo-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide?
The IUPAC name of 4-oxo-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide (CID 67530336) is 4-oxo-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide.
What is the SMILES notation for 4-oxo-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide?
The canonical SMILES for 4-oxo-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide is C[C@H](NC(=O)C(CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)C(N2C(=O)OC[C@@H]2c2ccccc2)C1C=Cc1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-oxo-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide?
The InChIKey is ZPKHVQNRKMCYGL-IRJKCDMISA-N. The full InChI is InChI=1S/C43H48F3N5O5/c1-29(32-16-11-17-33(26-32)43(44,45)46)47-40(53)36(27-38(52)49-24-20-34(21-25-49)48-22-9-4-10-23-48)50-35(19-18-30-12-5-2-6-13-30)39(41(50)54)51-37(28-56-42(51)55)31-14-7-3-8-15-31/h2-3,5-8,11-19,26,29,34-37,39H,4,9-10,20-25,27-28H2,1H3,(H,47,53)/t29-,35?,36?,37+,39?/m0/s1.
What are the key properties of 4-oxo-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide?
4-oxo-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide has a molecular weight of 771.88 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide is sourced from PubChem (CID 67530336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).