N-(1-aminoisoquinolin-6-yl)-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide

C22H19F3N4O4 — CID 75153689

IUPACN-(1-aminoisoquinolin-6-yl)-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide
SMILESNc1nccc2cc(NC(=O)C(O)C3OCCN(c4ccc(C(F)(F)F)cc4)C3=O)ccc12
InChIInChI=1S/C22H19F3N4O4/c23-22(24,25)13-1-4-15(5-2-13)29-9-10-33-18(21(29)32)17(30)20(31)28-14-3-6-16-12(11-14)7-8-27-19(16)26/h1-8,11,17-18,30H,9-10H2,(H2,26,27)(H,28,31)
InChIKeyHAHJRNCDYJRJST-UHFFFAOYSA-N
MW460.41 g/mol
LogP2.57
Rot. Bonds4

About N-(1-aminoisoquinolin-6-yl)-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide

N-(1-aminoisoquinolin-6-yl)-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide (PubChem CID 75153689) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is N-(1-aminoisoquinolin-6-yl)-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide.

Molecular Properties

Compound NameN-(1-aminoisoquinolin-6-yl)-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide
PubChem CID75153689
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC NameN-(1-aminoisoquinolin-6-yl)-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide
SMILESNc1nccc2cc(NC(=O)C(O)C3OCCN(c4ccc(C(F)(F)F)cc4)C3=O)ccc12
InChIInChI=1S/C22H19F3N4O4/c23-22(24,25)13-1-4-15(5-2-13)29-9-10-33-18(21(29)32)17(30)20(31)28-14-3-6-16-12(11-14)7-8-27-19(16)26/h1-8,11,17-18,30H,9-10H2,(H2,26,27)(H,28,31)
InChIKeyHAHJRNCDYJRJST-UHFFFAOYSA-N
XLogP2.57
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(1-aminoisoquinolin-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide
CID 118501226
N-(3-amino-1H-indazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide
CID 140562830
(2R)-N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide
CID 58182102
(2R)-N-(1-aminoisoquinolin-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)morpholin-2-yl]acetamide;hydrochloride
CID 67032365
(2R)-N-(1-amino-2H-isoindol-5-yl)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 123574337
N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetamide
CID 144677567
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 46222375
tert-butyl N-[6-[[(2R)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58290778
(2R)-N-(1-amino-2H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-quinolin-7-ylmorpholin-2-yl]acetamide
CID 123985910
2-[1-hydroxy-3-[(1-methylisoquinolin-6-yl)amino]-2-oxopropyl]-4-(4-methylphenyl)morpholin-3-one
CID 91418321
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride
CID 67222335
(2R)-N-(1-amino-2H-isoindol-5-yl)-2-[(2R)-4-(3-fluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 123859129

Frequently Asked Questions

What is the IUPAC name of N-(1-aminoisoquinolin-6-yl)-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide?
The IUPAC name of N-(1-aminoisoquinolin-6-yl)-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide (CID 75153689) is N-(1-aminoisoquinolin-6-yl)-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide.
What is the SMILES notation for N-(1-aminoisoquinolin-6-yl)-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide?
The canonical SMILES for N-(1-aminoisoquinolin-6-yl)-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide is Nc1nccc2cc(NC(=O)C(O)C3OCCN(c4ccc(C(F)(F)F)cc4)C3=O)ccc12.
What is the InChIKey of N-(1-aminoisoquinolin-6-yl)-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide?
The InChIKey is HAHJRNCDYJRJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c23-22(24,25)13-1-4-15(5-2-13)29-9-10-33-18(21(29)32)17(30)20(31)28-14-3-6-16-12(11-14)7-8-27-19(16)26/h1-8,11,17-18,30H,9-10H2,(H2,26,27)(H,28,31).
What are the key properties of N-(1-aminoisoquinolin-6-yl)-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide?
N-(1-aminoisoquinolin-6-yl)-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide has a molecular weight of 460.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoisoquinolin-6-yl)-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide is sourced from PubChem (CID 75153689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).