(2S)-N'-(1-benzylpiperidin-4-yl)-2-[(3S,4R)-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 67530419

IUPAC(2S)-N'-(1-benzylpiperidin-4-yl)-2-[(3S,4R)-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
SMILESO=C(C[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1CCc1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=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+/m1/s1
InChIKeyOPBYYHYHOWKZLJ-ARJZQDQASA-N
MW781.88 g/mol
LogP6.27
Rot. Bonds14

About (2S)-N'-(1-benzylpiperidin-4-yl)-2-[(3S,4R)-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-[(3S,4R)-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 67530419) 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-[(3S,4R)-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-[(3S,4R)-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 CID67530419
Molecular FormulaC44H46F3N5O5
Molecular Weight781.88 g/mol
Exact Mass781.35
IUPAC Name(2S)-N'-(1-benzylpiperidin-4-yl)-2-[(3S,4R)-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
SMILESO=C(C[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1CCc1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=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+/m1/s1
InChIKeyOPBYYHYHOWKZLJ-ARJZQDQASA-N
XLogP6.27
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.88
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N'-(1-benzylpiperidin-4-yl)-2-[(3S,4R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-(1-benzylpiperidin-4-yl)-2-[(3S,4R)-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-[(3S,4R)-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 67530419) is (2S)-N'-(1-benzylpiperidin-4-yl)-2-[(3S,4R)-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-[(3S,4R)-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-[(3S,4R)-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@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1CCc1ccccc1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-N'-(1-benzylpiperidin-4-yl)-2-[(3S,4R)-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-ARJZQDQASA-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+/m1/s1.
What are the key properties of (2S)-N'-(1-benzylpiperidin-4-yl)-2-[(3S,4R)-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-[(3S,4R)-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-[(3S,4R)-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 67530419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).