(2R)-5-(4-butylpiperazin-1-yl)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide

C41H46F3N5O5 — CID 24894462

IUPAC(2R)-5-(4-butylpiperazin-1-yl)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide
SMILESCCCCN1CCN(C(=O)CC[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)CC1
InChIInChI=1S/C41H46F3N5O5/c1-2-3-21-46-22-24-47(25-23-46)36(50)20-19-34(38(51)45-27-30-13-10-16-32(26-30)41(42,43)44)48-33(18-17-29-11-6-4-7-12-29)37(39(48)52)49-35(28-54-40(49)53)31-14-8-5-9-15-31/h4-18,26,33-35,37H,2-3,19-25,27-28H2,1H3,(H,45,51)/b18-17+/t33-,34-,35-,37+/m1/s1
InChIKeyRWWQSVQTYQZYBD-BPVPUQSSSA-N
MW745.84 g/mol
LogP5.90
Rot. Bonds14

About (2R)-5-(4-butylpiperazin-1-yl)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide

(2R)-5-(4-butylpiperazin-1-yl)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide (PubChem CID 24894462) has the molecular formula C41H46F3N5O5 and a molecular weight of 745.84 g/mol. Its IUPAC name is (2R)-5-(4-butylpiperazin-1-yl)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide.

Molecular Properties

Compound Name(2R)-5-(4-butylpiperazin-1-yl)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide
PubChem CID24894462
Molecular FormulaC41H46F3N5O5
Molecular Weight745.84 g/mol
Exact Mass745.35
IUPAC Name(2R)-5-(4-butylpiperazin-1-yl)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide
SMILESCCCCN1CCN(C(=O)CC[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)CC1
InChIInChI=1S/C41H46F3N5O5/c1-2-3-21-46-22-24-47(25-23-46)36(50)20-19-34(38(51)45-27-30-13-10-16-32(26-30)41(42,43)44)48-33(18-17-29-11-6-4-7-12-29)37(39(48)52)49-35(28-54-40(49)53)31-14-8-5-9-15-31/h4-18,26,33-35,37H,2-3,19-25,27-28H2,1H3,(H,45,51)/b18-17+/t33-,34-,35-,37+/m1/s1
InChIKeyRWWQSVQTYQZYBD-BPVPUQSSSA-N
XLogP5.90
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.84
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-5-(4-butylpiperazin-1-yl)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(4-butylpiperazin-1-yl)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide?
The IUPAC name of (2R)-5-(4-butylpiperazin-1-yl)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide (CID 24894462) is (2R)-5-(4-butylpiperazin-1-yl)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide.
What is the SMILES notation for (2R)-5-(4-butylpiperazin-1-yl)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide?
The canonical SMILES for (2R)-5-(4-butylpiperazin-1-yl)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide is CCCCN1CCN(C(=O)CC[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)CC1.
What is the InChIKey of (2R)-5-(4-butylpiperazin-1-yl)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide?
The InChIKey is RWWQSVQTYQZYBD-BPVPUQSSSA-N. The full InChI is InChI=1S/C41H46F3N5O5/c1-2-3-21-46-22-24-47(25-23-46)36(50)20-19-34(38(51)45-27-30-13-10-16-32(26-30)41(42,43)44)48-33(18-17-29-11-6-4-7-12-29)37(39(48)52)49-35(28-54-40(49)53)31-14-8-5-9-15-31/h4-18,26,33-35,37H,2-3,19-25,27-28H2,1H3,(H,45,51)/b18-17+/t33-,34-,35-,37+/m1/s1.
What are the key properties of (2R)-5-(4-butylpiperazin-1-yl)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide?
(2R)-5-(4-butylpiperazin-1-yl)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide has a molecular weight of 745.84 g/mol, XLogP of 5.90, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(4-butylpiperazin-1-yl)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide is sourced from PubChem (CID 24894462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).