N-[4-(aminomethyl)phenyl]-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide

C20H20F3N3O4 — CID 76716973

IUPACN-[4-(aminomethyl)phenyl]-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide
SMILESNCc1ccc(NC(=O)C(O)C2OCCN(c3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C20H20F3N3O4/c21-20(22,23)13-3-7-15(8-4-13)26-9-10-30-17(19(26)29)16(27)18(28)25-14-5-1-12(11-24)2-6-14/h1-8,16-17,27H,9-11,24H2,(H,25,28)
InChIKeyTWXHGXPERJLGIA-UHFFFAOYSA-N
MW423.39 g/mol
LogP1.90
Rot. Bonds5

About N-[4-(aminomethyl)phenyl]-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide

N-[4-(aminomethyl)phenyl]-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide (PubChem CID 76716973) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)phenyl]-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide
PubChem CID76716973
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC NameN-[4-(aminomethyl)phenyl]-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide
SMILESNCc1ccc(NC(=O)C(O)C2OCCN(c3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C20H20F3N3O4/c21-20(22,23)13-3-7-15(8-4-13)26-9-10-30-17(19(26)29)16(27)18(28)25-14-5-1-12(11-24)2-6-14/h1-8,16-17,27H,9-11,24H2,(H,25,28)
InChIKeyTWXHGXPERJLGIA-UHFFFAOYSA-N
XLogP1.90
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide?
The IUPAC name of N-[4-(aminomethyl)phenyl]-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide (CID 76716973) is N-[4-(aminomethyl)phenyl]-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide.
What is the SMILES notation for N-[4-(aminomethyl)phenyl]-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide?
The canonical SMILES for N-[4-(aminomethyl)phenyl]-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide is NCc1ccc(NC(=O)C(O)C2OCCN(c3ccc(C(F)(F)F)cc3)C2=O)cc1.
What is the InChIKey of N-[4-(aminomethyl)phenyl]-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide?
The InChIKey is TWXHGXPERJLGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4/c21-20(22,23)13-3-7-15(8-4-13)26-9-10-30-17(19(26)29)16(27)18(28)25-14-5-1-12(11-24)2-6-14/h1-8,16-17,27H,9-11,24H2,(H,25,28).
What are the key properties of N-[4-(aminomethyl)phenyl]-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide?
N-[4-(aminomethyl)phenyl]-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide has a molecular weight of 423.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)phenyl]-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide is sourced from PubChem (CID 76716973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).