N-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide

C20H27F3N4O5 — CID 130180462

IUPACN-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide
SMILESCC(NC(O)C(F)(F)F)c1ccc(C(=O)NC[C@@H]2COCCN2C(=O)/C(O)=C/CN)cc1
InChIInChI=1S/C20H27F3N4O5/c1-12(26-19(31)20(21,22)23)13-2-4-14(5-3-13)17(29)25-10-15-11-32-9-8-27(15)18(30)16(28)6-7-24/h2-6,12,15,19,26,28,31H,7-11,24H2,1H3,(H,25,29)/b16-6-/t12?,15-,19?/m1/s1
InChIKeyZMSXZKSBHDPIKT-NPODTYSESA-N
MW460.45 g/mol
LogP0.58
Rot. Bonds8

About N-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide

N-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide (PubChem CID 130180462) has the molecular formula C20H27F3N4O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is N-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide
PubChem CID130180462
Molecular FormulaC20H27F3N4O5
Molecular Weight460.45 g/mol
Exact Mass460.19
IUPAC NameN-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide
SMILESCC(NC(O)C(F)(F)F)c1ccc(C(=O)NC[C@@H]2COCCN2C(=O)/C(O)=C/CN)cc1
InChIInChI=1S/C20H27F3N4O5/c1-12(26-19(31)20(21,22)23)13-2-4-14(5-3-13)17(29)25-10-15-11-32-9-8-27(15)18(30)16(28)6-7-24/h2-6,12,15,19,26,28,31H,7-11,24H2,1H3,(H,25,29)/b16-6-/t12?,15-,19?/m1/s1
InChIKeyZMSXZKSBHDPIKT-NPODTYSESA-N
XLogP0.58
TPSA137.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide with MolForge

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Related Compounds

N-[(4-benzoylmorpholin-3-yl)methyl]-2-methyl-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide
CID 130180052
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
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
tert-butyl 3-(benzamidomethyl)morpholine-4-carboxylate
CID 135183986
N-[[(3R)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
CID 130180043
5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]thiophene-2-carboxamide
CID 130180666
(3R)-N-methyl-N-phenyl-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxamide
CID 140912939
tert-butyl (3R)-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxylate
CID 140891860
(Z)-4-amino-2-(methylamino)-1-[(3R)-3-(methylaminomethyl)morpholin-4-yl]but-2-en-1-one
CID 130179833
N-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide
CID 130180214
N-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
CID 130179814
N-[[4-(4-chlorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide
CID 130179943

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide?
The IUPAC name of N-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide (CID 130180462) is N-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide.
What is the SMILES notation for N-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide?
The canonical SMILES for N-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide is CC(NC(O)C(F)(F)F)c1ccc(C(=O)NC[C@@H]2COCCN2C(=O)/C(O)=C/CN)cc1.
What is the InChIKey of N-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide?
The InChIKey is ZMSXZKSBHDPIKT-NPODTYSESA-N. The full InChI is InChI=1S/C20H27F3N4O5/c1-12(26-19(31)20(21,22)23)13-2-4-14(5-3-13)17(29)25-10-15-11-32-9-8-27(15)18(30)16(28)6-7-24/h2-6,12,15,19,26,28,31H,7-11,24H2,1H3,(H,25,29)/b16-6-/t12?,15-,19?/m1/s1.
What are the key properties of N-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide?
N-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide has a molecular weight of 460.45 g/mol, XLogP of 0.58, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide is sourced from PubChem (CID 130180462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).