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

C21H31F3N6O4 — CID 130179869

IUPAC4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[(4S)-4-amino-1,4-dimethylazetidine-2-carbonyl]morpholin-3-yl]methyl]benzamide
SMILESCN1C(C(=O)N2CCOC[C@@H]2CNC(=O)c2ccc([C@H](N)C(ON)C(F)(F)F)cc2)C[C@@]1(C)N
InChIInChI=1S/C21H31F3N6O4/c1-20(26)9-15(29(20)2)19(32)30-7-8-33-11-14(30)10-28-18(31)13-5-3-12(4-6-13)16(25)17(34-27)21(22,23)24/h3-6,14-17H,7-11,25-27H2,1-2H3,(H,28,31)/t14-,15?,16-,17?,20-/m0/s1
InChIKeyZQJUSJUVQQBIIU-NLQUINBASA-N
MW488.51 g/mol
LogP-0.16
Rot. Bonds7

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

4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[(4S)-4-amino-1,4-dimethylazetidine-2-carbonyl]morpholin-3-yl]methyl]benzamide (PubChem CID 130179869) has the molecular formula C21H31F3N6O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[(4S)-4-amino-1,4-dimethylazetidine-2-carbonyl]morpholin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[(4S)-4-amino-1,4-dimethylazetidine-2-carbonyl]morpholin-3-yl]methyl]benzamide
PubChem CID130179869
Molecular FormulaC21H31F3N6O4
Molecular Weight488.51 g/mol
Exact Mass488.24
IUPAC Name4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[(4S)-4-amino-1,4-dimethylazetidine-2-carbonyl]morpholin-3-yl]methyl]benzamide
SMILESCN1C(C(=O)N2CCOC[C@@H]2CNC(=O)c2ccc([C@H](N)C(ON)C(F)(F)F)cc2)C[C@@]1(C)N
InChIInChI=1S/C21H31F3N6O4/c1-20(26)9-15(29(20)2)19(32)30-7-8-33-11-14(30)10-28-18(31)13-5-3-12(4-6-13)16(25)17(34-27)21(22,23)24/h3-6,14-17H,7-11,25-27H2,1-2H3,(H,28,31)/t14-,15?,16-,17?,20-/m0/s1
InChIKeyZQJUSJUVQQBIIU-NLQUINBASA-N
XLogP-0.16
TPSA149.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 5-0.16
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-[(4S)-4-amino-1,4-dimethylazetidine-2-carbonyl]morpholin-3-yl]methyl]benzamide?
The IUPAC name of 4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[(4S)-4-amino-1,4-dimethylazetidine-2-carbonyl]morpholin-3-yl]methyl]benzamide (CID 130179869) is 4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[(4S)-4-amino-1,4-dimethylazetidine-2-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-[(4S)-4-amino-1,4-dimethylazetidine-2-carbonyl]morpholin-3-yl]methyl]benzamide?
The canonical SMILES for 4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[(4S)-4-amino-1,4-dimethylazetidine-2-carbonyl]morpholin-3-yl]methyl]benzamide is CN1C(C(=O)N2CCOC[C@@H]2CNC(=O)c2ccc([C@H](N)C(ON)C(F)(F)F)cc2)C[C@@]1(C)N.
What is the InChIKey of 4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[(4S)-4-amino-1,4-dimethylazetidine-2-carbonyl]morpholin-3-yl]methyl]benzamide?
The InChIKey is ZQJUSJUVQQBIIU-NLQUINBASA-N. The full InChI is InChI=1S/C21H31F3N6O4/c1-20(26)9-15(29(20)2)19(32)30-7-8-33-11-14(30)10-28-18(31)13-5-3-12(4-6-13)16(25)17(34-27)21(22,23)24/h3-6,14-17H,7-11,25-27H2,1-2H3,(H,28,31)/t14-,15?,16-,17?,20-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[(4S)-4-amino-1,4-dimethylazetidine-2-carbonyl]morpholin-3-yl]methyl]benzamide?
4-[(1S)-1-amino-2-aminooxy-3,3,3-trifluoropropyl]-N-[[(3S)-4-[(4S)-4-amino-1,4-dimethylazetidine-2-carbonyl]morpholin-3-yl]methyl]benzamide has a molecular weight of 488.51 g/mol, XLogP of -0.16, 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-[(4S)-4-amino-1,4-dimethylazetidine-2-carbonyl]morpholin-3-yl]methyl]benzamide is sourced from PubChem (CID 130179869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).