(2R)-N-[1-amino-7-(trifluoromethyl)-3H-isoindol-5-yl]-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide

C25H24F3N5O6 — CID 50995398

IUPAC(2R)-N-[1-amino-7-(trifluoromethyl)-3H-isoindol-5-yl]-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide
SMILESNC1=NCc2cc(NC(=O)[C@H](O)[C@H]3OCCN(c4cccc(N5CCOCC5=O)c4)C3=O)cc(C(F)(F)F)c21
InChIInChI=1S/C25H24F3N5O6/c26-25(27,28)17-9-14(8-13-11-30-22(29)19(13)17)31-23(36)20(35)21-24(37)33(5-7-39-21)16-3-1-2-15(10-16)32-4-6-38-12-18(32)34/h1-3,8-10,20-21,35H,4-7,11-12H2,(H2,29,30)(H,31,36)/t20-,21-/m1/s1
InChIKeyYHAPAXNJDUURSO-NHCUHLMSSA-N
MW547.49 g/mol
LogP1.02
Rot. Bonds5

About (2R)-N-[1-amino-7-(trifluoromethyl)-3H-isoindol-5-yl]-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide

(2R)-N-[1-amino-7-(trifluoromethyl)-3H-isoindol-5-yl]-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide (PubChem CID 50995398) has the molecular formula C25H24F3N5O6 and a molecular weight of 547.49 g/mol. Its IUPAC name is (2R)-N-[1-amino-7-(trifluoromethyl)-3H-isoindol-5-yl]-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide.

Molecular Properties

Compound Name(2R)-N-[1-amino-7-(trifluoromethyl)-3H-isoindol-5-yl]-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide
PubChem CID50995398
Molecular FormulaC25H24F3N5O6
Molecular Weight547.49 g/mol
Exact Mass547.17
IUPAC Name(2R)-N-[1-amino-7-(trifluoromethyl)-3H-isoindol-5-yl]-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide
SMILESNC1=NCc2cc(NC(=O)[C@H](O)[C@H]3OCCN(c4cccc(N5CCOCC5=O)c4)C3=O)cc(C(F)(F)F)c21
InChIInChI=1S/C25H24F3N5O6/c26-25(27,28)17-9-14(8-13-11-30-22(29)19(13)17)31-23(36)20(35)21-24(37)33(5-7-39-21)16-3-1-2-15(10-16)32-4-6-38-12-18(32)34/h1-3,8-10,20-21,35H,4-7,11-12H2,(H2,29,30)(H,31,36)/t20-,21-/m1/s1
InChIKeyYHAPAXNJDUURSO-NHCUHLMSSA-N
XLogP1.02
TPSA146.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.49
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-amino-7-(trifluoromethyl)-3H-isoindol-5-yl]-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide?
The IUPAC name of (2R)-N-[1-amino-7-(trifluoromethyl)-3H-isoindol-5-yl]-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide (CID 50995398) is (2R)-N-[1-amino-7-(trifluoromethyl)-3H-isoindol-5-yl]-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide.
What is the SMILES notation for (2R)-N-[1-amino-7-(trifluoromethyl)-3H-isoindol-5-yl]-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide?
The canonical SMILES for (2R)-N-[1-amino-7-(trifluoromethyl)-3H-isoindol-5-yl]-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide is NC1=NCc2cc(NC(=O)[C@H](O)[C@H]3OCCN(c4cccc(N5CCOCC5=O)c4)C3=O)cc(C(F)(F)F)c21.
What is the InChIKey of (2R)-N-[1-amino-7-(trifluoromethyl)-3H-isoindol-5-yl]-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide?
The InChIKey is YHAPAXNJDUURSO-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H24F3N5O6/c26-25(27,28)17-9-14(8-13-11-30-22(29)19(13)17)31-23(36)20(35)21-24(37)33(5-7-39-21)16-3-1-2-15(10-16)32-4-6-38-12-18(32)34/h1-3,8-10,20-21,35H,4-7,11-12H2,(H2,29,30)(H,31,36)/t20-,21-/m1/s1.
What are the key properties of (2R)-N-[1-amino-7-(trifluoromethyl)-3H-isoindol-5-yl]-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide?
(2R)-N-[1-amino-7-(trifluoromethyl)-3H-isoindol-5-yl]-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide has a molecular weight of 547.49 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-amino-7-(trifluoromethyl)-3H-isoindol-5-yl]-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide is sourced from PubChem (CID 50995398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).