N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide

C17H20F4N4O3 — CID 77162336

IUPACN-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide
SMILESO=C(CC1NC(=O)CC(N2CCOCC2)N1)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C17H20F4N4O3/c18-12-2-1-10(7-11(12)17(19,20)21)22-15(26)8-13-23-14(9-16(27)24-13)25-3-5-28-6-4-25/h1-2,7,13-14,23H,3-6,8-9H2,(H,22,26)(H,24,27)
InChIKeyIVSHRAPEPZYUSG-UHFFFAOYSA-N
MW404.36 g/mol
LogP1.27
Rot. Bonds4

About N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide

N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide (PubChem CID 77162336) has the molecular formula C17H20F4N4O3 and a molecular weight of 404.36 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide
PubChem CID77162336
Molecular FormulaC17H20F4N4O3
Molecular Weight404.36 g/mol
Exact Mass404.15
IUPAC NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide
SMILESO=C(CC1NC(=O)CC(N2CCOCC2)N1)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C17H20F4N4O3/c18-12-2-1-10(7-11(12)17(19,20)21)22-15(26)8-13-23-14(9-16(27)24-13)25-3-5-28-6-4-25/h1-2,7,13-14,23H,3-6,8-9H2,(H,22,26)(H,24,27)
InChIKeyIVSHRAPEPZYUSG-UHFFFAOYSA-N
XLogP1.27
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide?
The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide (CID 77162336) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide.
What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide?
The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide is O=C(CC1NC(=O)CC(N2CCOCC2)N1)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide?
The InChIKey is IVSHRAPEPZYUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N4O3/c18-12-2-1-10(7-11(12)17(19,20)21)22-15(26)8-13-23-14(9-16(27)24-13)25-3-5-28-6-4-25/h1-2,7,13-14,23H,3-6,8-9H2,(H,22,26)(H,24,27).
What are the key properties of N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide?
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide has a molecular weight of 404.36 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide is sourced from PubChem (CID 77162336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).