4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[3-(hydroxymethyl)morpholine-4-carbonyl]morpholin-3-yl]methyl]benzamide

C21H30F3N5O6 — CID 130180352

IUPAC4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[3-(hydroxymethyl)morpholine-4-carbonyl]morpholin-3-yl]methyl]benzamide
SMILESNOC([C@@H](N)c1ccc(C(=O)NC[C@H]2COCCN2C(=O)N2CCOCC2CO)cc1)C(F)(F)F
InChIInChI=1S/C21H30F3N5O6/c22-21(23,24)18(35-26)17(25)13-1-3-14(4-2-13)19(31)27-9-15-11-33-7-5-28(15)20(32)29-6-8-34-12-16(29)10-30/h1-4,15-18,30H,5-12,25-26H2,(H,27,31)/t15-,16?,17-,18?/m0/s1
InChIKeyXGAVSPFDNVOVTG-NALMEZQBSA-N
MW505.49 g/mol
LogP-0.25
Rot. Bonds7

About 4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[3-(hydroxymethyl)morpholine-4-carbonyl]morpholin-3-yl]methyl]benzamide

4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[3-(hydroxymethyl)morpholine-4-carbonyl]morpholin-3-yl]methyl]benzamide (PubChem CID 130180352) has the molecular formula C21H30F3N5O6 and a molecular weight of 505.49 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[3-(hydroxymethyl)morpholine-4-carbonyl]morpholin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[3-(hydroxymethyl)morpholine-4-carbonyl]morpholin-3-yl]methyl]benzamide
PubChem CID130180352
Molecular FormulaC21H30F3N5O6
Molecular Weight505.49 g/mol
Exact Mass505.21
IUPAC Name4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[3-(hydroxymethyl)morpholine-4-carbonyl]morpholin-3-yl]methyl]benzamide
SMILESNOC([C@@H](N)c1ccc(C(=O)NC[C@H]2COCCN2C(=O)N2CCOCC2CO)cc1)C(F)(F)F
InChIInChI=1S/C21H30F3N5O6/c22-21(23,24)18(35-26)17(25)13-1-3-14(4-2-13)19(31)27-9-15-11-33-7-5-28(15)20(32)29-6-8-34-12-16(29)10-30/h1-4,15-18,30H,5-12,25-26H2,(H,27,31)/t15-,16?,17-,18?/m0/s1
InChIKeyXGAVSPFDNVOVTG-NALMEZQBSA-N
XLogP-0.25
TPSA152.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[3-(hydroxymethyl)morpholine-4-carbonyl]morpholin-3-yl]methyl]benzamide?
The IUPAC name of 4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[3-(hydroxymethyl)morpholine-4-carbonyl]morpholin-3-yl]methyl]benzamide (CID 130180352) is 4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[3-(hydroxymethyl)morpholine-4-carbonyl]morpholin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[3-(hydroxymethyl)morpholine-4-carbonyl]morpholin-3-yl]methyl]benzamide?
The canonical SMILES for 4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[3-(hydroxymethyl)morpholine-4-carbonyl]morpholin-3-yl]methyl]benzamide is NOC([C@@H](N)c1ccc(C(=O)NC[C@H]2COCCN2C(=O)N2CCOCC2CO)cc1)C(F)(F)F.
What is the InChIKey of 4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[3-(hydroxymethyl)morpholine-4-carbonyl]morpholin-3-yl]methyl]benzamide?
The InChIKey is XGAVSPFDNVOVTG-NALMEZQBSA-N. The full InChI is InChI=1S/C21H30F3N5O6/c22-21(23,24)18(35-26)17(25)13-1-3-14(4-2-13)19(31)27-9-15-11-33-7-5-28(15)20(32)29-6-8-34-12-16(29)10-30/h1-4,15-18,30H,5-12,25-26H2,(H,27,31)/t15-,16?,17-,18?/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[3-(hydroxymethyl)morpholine-4-carbonyl]morpholin-3-yl]methyl]benzamide?
4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[3-(hydroxymethyl)morpholine-4-carbonyl]morpholin-3-yl]methyl]benzamide has a molecular weight of 505.49 g/mol, XLogP of -0.25, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[3-(hydroxymethyl)morpholine-4-carbonyl]morpholin-3-yl]methyl]benzamide is sourced from PubChem (CID 130180352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).